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C20H15N3O5S | Cheminformatics
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(E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide

Molecular Formula : C20H15N3O5S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide is a drug-like molecule.

MolName : (E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide

MolecularFormula : C20H15N3O5S

Smiles : [O-][N+](c1ccc(/C=C/C(Nc2nc(-c(cc3)cc4c3OCCO4)cs2)=O)cc1)=O

InChI : InChI=1S/C20H15N3O5S/c24-19(8-3-13-1-5-15(6-2-13)23(25)26)22-20-21-16(12-29-20)14-4-7-17-18(11-14)28-10-9-27-17/h1-8,11-12H,9-10H2,(H,21,22,24)

InChIK : CARFBNOSHMJSQS-UHFFFAOYSA-N

TotalMolweight : 409.421

Molweight : 409.421

MonoisotopicMass : 409.073242

CLogP : 3.569

CLogS : -5.651

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 300.88

Relative PSA : 0.35313

PolarSurfaceArea : 134.51

Druglikeness : -10.735

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro; limit! thiazol-2-ylamine

Shape Index : 0.65517

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 5

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 1

AcidicOxygens : 1

StereoCon :

Click to Load Molecule:
1 - (E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
2 - (E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
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