3-[2-[[3-[2-(3,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

Formula:C25H21N3O5S Mutagenic:none Tumorigenic:high Reproductive Effective:none 3-[2-[[3-[2-(3,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is a drug-like molecule.

MolName	3-[2-[[3-[2-(3,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
MolecularFormula	C25H21N3O5S
Smiles	Cc(cc1)c(C)cc1NC(CN(C(C(S1)=Cc2cccn2-c2cc(C(O)=O)ccc2)=O)C1=O)=O
InChI	InChI=1S/C25H21N3O5S/c1-15-8-9-18(11-16(15)2)26-22(29)14-28-23(30)21(34-25(28)33)13-20-7-4-10-27(20)19-6-3-5-17(12-19)24(31)32/h3-13H,14H2,1-2H3,(H,26,29)(H,31,32)
InChIK	KEAFFWMGIPHANE-UHFFFAOYSA-N
TotalMolweight	475.524
Molweight	475.524
MonoisotopicMass	475.120192
CLogP	2.9465
CLogS	-7.099
H Acceptors	8
H Donors	2
TotalSurfaceArea	348.07
Relative PSA	0.3006
PolarSurfaceArea	134.01
Druglikeness	5.2803
Mutagenic	none
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	limit! methylene-thiazolidine-2,4-dione
Shape Index	0.55882
Fragments	1
Non HAtoms	34
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	6
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	5
Amides	2
Aromatic Nitrogens	1
AcidicOxygens	1
StereoCon

Click to Load Molecule:

1 - 3-[2-[[3-[2-(3,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid | 2 - 3-[2-[[3-[2-(3,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

Request More Details | 3-[2-[[3-[2-(3,4-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

SKU	Product Name	Product Unit	Qty	Supplier Email

User Name
User Email
Additional Comments