2-methyl-N-[2-[2-nitro-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

C30H19N3O4S3 — CID 126000235

About 2-methyl-N-[2-[2-nitro-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

2-methyl-N-[2-[2-nitro-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (PubChem CID 126000235) has the molecular formula C30H19N3O4S3 and a molecular weight of 581.70 g/mol. Its IUPAC name is 2-methyl-N-[2-[2-nitro-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[2-[2-nitro-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• PubChem CID: 126000235
• Molecular Formula: C30H19N3O4S3
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.05
• IUPAC Name: 2-methyl-N-[2-[2-nitro-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• SMILES: Cc1ccccc1C(=O)Nc1ccc2nc(Sc3ccc(/C=C4\Sc5ccccc5C4=O)cc3[N+](=O)[O-])sc2c1
• InChI: InChI=1S/C30H19N3O4S3/c1-17-6-2-3-7-20(17)29(35)31-19-11-12-22-26(16-19)40-30(32-22)39-25-13-10-18(14-23(25)33(36)37)15-27-28(34)21-8-4-5-9-24(21)38-27/h2-16H,1H3,(H,31,35)/b27-15-
• InChIKey: WKKGUFYICQJWAM-DICXZTSXSA-N
• XLogP: 8.25
• TPSA: 102.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_F(15)', '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-methyl-N-[2-[2-nitro-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The IUPAC name of 2-methyl-N-[2-[2-nitro-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (CID 126000235) is 2-methyl-N-[2-[2-nitro-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

What is the SMILES notation for 2-methyl-N-[2-[2-nitro-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The canonical SMILES for 2-methyl-N-[2-[2-nitro-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is Cc1ccccc1C(=O)Nc1ccc2nc(Sc3ccc(/C=C4\Sc5ccccc5C4=O)cc3[N+](=O)[O-])sc2c1.

What is the InChIKey of 2-methyl-N-[2-[2-nitro-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The InChIKey is WKKGUFYICQJWAM-DICXZTSXSA-N. The full InChI is InChI=1S/C30H19N3O4S3/c1-17-6-2-3-7-20(17)29(35)31-19-11-12-22-26(16-19)40-30(32-22)39-25-13-10-18(14-23(25)33(36)37)15-27-28(34)21-8-4-5-9-24(21)38-27/h2-16H,1H3,(H,31,35)/b27-15-.

What are the key properties of 2-methyl-N-[2-[2-nitro-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

2-methyl-N-[2-[2-nitro-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 581.70 g/mol, XLogP of 8.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[2-[2-nitro-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 126000235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).