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

C31H19ClN6O6S3 — CID 137143600

About 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

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 (PubChem CID 137143600) has the molecular formula C31H19ClN6O6S3 and a molecular weight of 703.18 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 137143600
• Molecular Formula: C31H19ClN6O6S3
• Molecular Weight: 703.18 g/mol
• Exact Mass: 702.02
• IUPAC Name: 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
• SMILES: Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(Sc4nc5ccc(NC(=O)c6ccccc6Cl)cc5s4)c([N+](=O)[O-])c3)S2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C31H19ClN6O6S3/c1-16-6-8-18(14-23(16)37(41)42)34-30-36-29(40)27(45-30)13-17-7-11-25(24(12-17)38(43)44)46-31-35-22-10-9-19(15-26(22)47-31)33-28(39)20-4-2-3-5-21(20)32/h2-15H,1H3,(H,33,39)(H,34,36,40)/b27-13-
• InChIKey: DCAIULKRGHONRX-WKIKZPBSSA-N
• XLogP: 8.37
• TPSA: 169.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	703.18
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(Sc4nc5ccc(NC(=O)c6ccccc6Cl)cc5s4)c([N+](=O)[O-])c3)S2)cc1[N+](=O)[O-].

What is the InChIKey of 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?

The InChIKey is DCAIULKRGHONRX-WKIKZPBSSA-N. The full InChI is InChI=1S/C31H19ClN6O6S3/c1-16-6-8-18(14-23(16)37(41)42)34-30-36-29(40)27(45-30)13-17-7-11-25(24(12-17)38(43)44)46-31-35-22-10-9-19(15-26(22)47-31)33-28(39)20-4-2-3-5-21(20)32/h2-15H,1H3,(H,33,39)(H,34,36,40)/b27-13-.

What are the key properties of 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?

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 has a molecular weight of 703.18 g/mol, XLogP of 8.37, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 137143600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).