(3aS,7aS)-2-[2-[4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C33H27N5O5S3 — CID 137036079

IUPAC(3aS,7aS)-2-[2-[4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3ccc(Sc4nc5ccc(N6C(=O)[C@H]7CCCC[C@@H]7C6=O)cc5s4)c([N+](=O)[O-])c3)S2)c1
InChIInChI=1S/C33H27N5O5S3/c1-17-11-18(2)13-20(12-17)34-32-36-29(39)28(44-32)15-19-7-10-26(25(14-19)38(42)43)45-33-35-24-9-8-21(16-27(24)46-33)37-30(40)22-5-3-4-6-23(22)31(37)41/h7-16,22-23H,3-6H2,1-2H3,(H,34,36,39)/b28-15-/t22-,23-/m0/s1
InChIKeyQKJJEXXCBBARMA-PETYBOOKSA-N
MW669.81 g/mol
LogP7.54
Rot. Bonds6

About (3aS,7aS)-2-[2-[4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,7aS)-2-[2-[4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 137036079) has the molecular formula C33H27N5O5S3 and a molecular weight of 669.81 g/mol. Its IUPAC name is (3aS,7aS)-2-[2-[4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[2-[4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID137036079
Molecular FormulaC33H27N5O5S3
Molecular Weight669.81 g/mol
Exact Mass669.12
IUPAC Name(3aS,7aS)-2-[2-[4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3ccc(Sc4nc5ccc(N6C(=O)[C@H]7CCCC[C@@H]7C6=O)cc5s4)c([N+](=O)[O-])c3)S2)c1
InChIInChI=1S/C33H27N5O5S3/c1-17-11-18(2)13-20(12-17)34-32-36-29(39)28(44-32)15-19-7-10-26(25(14-19)38(42)43)45-33-35-24-9-8-21(16-27(24)46-33)37-30(40)22-5-3-4-6-23(22)31(37)41/h7-16,22-23H,3-6H2,1-2H3,(H,34,36,39)/b28-15-/t22-,23-/m0/s1
InChIKeyQKJJEXXCBBARMA-PETYBOOKSA-N
XLogP7.54
TPSA134.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.81
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,7aS)-2-[2-[4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,7aS)-2-[2-[4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 137036080
(3aR,7aR)-2-[2-[4-[(Z)-[2-(4-methyl-3-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 137068483
(3aR,7aR)-2-[2-[4-[(Z)-[2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 137036045
2-chloro-N-[2-[4-[(Z)-[2-(4-methyl-3-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 137143600
5-[[4-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124531327
2-(3,5-dimethylphenyl)imino-5-[(3-hydroxy-4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135414153
(5E)-1-(3,4-dimethylphenyl)-5-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126000285
2-[2-[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 126001227
(5Z)-2-(4-methylphenyl)imino-5-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 137036173
2-[2-[5-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 137035886
4-methyl-N-[2-[2-nitro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 126000468
2-bromo-4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-nitrophenolate
CID 135960933

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[2-[4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[2-[4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 137036079) is (3aS,7aS)-2-[2-[4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[2-[4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[2-[4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3ccc(Sc4nc5ccc(N6C(=O)[C@H]7CCCC[C@@H]7C6=O)cc5s4)c([N+](=O)[O-])c3)S2)c1.
What is the InChIKey of (3aS,7aS)-2-[2-[4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is QKJJEXXCBBARMA-PETYBOOKSA-N. The full InChI is InChI=1S/C33H27N5O5S3/c1-17-11-18(2)13-20(12-17)34-32-36-29(39)28(44-32)15-19-7-10-26(25(14-19)38(42)43)45-33-35-24-9-8-21(16-27(24)46-33)37-30(40)22-5-3-4-6-23(22)31(37)41/h7-16,22-23H,3-6H2,1-2H3,(H,34,36,39)/b28-15-/t22-,23-/m0/s1.
What are the key properties of (3aS,7aS)-2-[2-[4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aS)-2-[2-[4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 669.81 g/mol, XLogP of 7.54, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[2-[4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 137036079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).