(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

C32H24N6O7S3 — CID 137068483

About (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

(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 (PubChem CID 137068483) has the molecular formula C32H24N6O7S3 and a molecular weight of 700.78 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 137068483
• Molecular Formula: C32H24N6O7S3
• Molecular Weight: 700.78 g/mol
• Exact Mass: 700.09
• IUPAC Name: (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
• SMILES: Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(Sc4nc5ccc(N6C(=O)[C@@H]7CCCC[C@H]7C6=O)cc5s4)c([N+](=O)[O-])c3)S2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C32H24N6O7S3/c1-16-6-8-18(14-23(16)37(42)43)33-31-35-28(39)27(46-31)13-17-7-11-25(24(12-17)38(44)45)47-32-34-22-10-9-19(15-26(22)48-32)36-29(40)20-4-2-3-5-21(20)30(36)41/h6-15,20-21H,2-5H2,1H3,(H,33,35,39)/b27-13-/t20-,21-/m1/s1
• InChIKey: JPZREHCJSNVAMY-BWDPKJPESA-N
• XLogP: 7.14
• TPSA: 178.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.78
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(Sc4nc5ccc(N6C(=O)[C@@H]7CCCC[C@H]7C6=O)cc5s4)c([N+](=O)[O-])c3)S2)cc1[N+](=O)[O-].

What is the InChIKey of (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?

The InChIKey is JPZREHCJSNVAMY-BWDPKJPESA-N. The full InChI is InChI=1S/C32H24N6O7S3/c1-16-6-8-18(14-23(16)37(42)43)33-31-35-28(39)27(46-31)13-17-7-11-25(24(12-17)38(44)45)47-32-34-22-10-9-19(15-26(22)48-32)36-29(40)20-4-2-3-5-21(20)30(36)41/h6-15,20-21H,2-5H2,1H3,(H,33,35,39)/b27-13-/t20-,21-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 700.78 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 137068483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).