N-[2-[(4-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide

C29H21N5O3S3 — CID 124534815

About N-[2-[(4-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide

N-[2-[(4-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide (PubChem CID 124534815) has the molecular formula C29H21N5O3S3 and a molecular weight of 583.72 g/mol. Its IUPAC name is N-[2-[(4-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-[2-[(4-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
• PubChem CID: 124534815
• Molecular Formula: C29H21N5O3S3
• Molecular Weight: 583.72 g/mol
• Exact Mass: 583.08
• IUPAC Name: N-[2-[(4-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
• SMILES: O=C(CSc1nc2ccccc2n1-c1ccccc1)Nc1ccc2nc(SCc3ccc([N+](=O)[O-])cc3)sc2c1
• InChI: InChI=1S/C29H21N5O3S3/c35-27(18-38-28-31-23-8-4-5-9-25(23)33(28)21-6-2-1-3-7-21)30-20-12-15-24-26(16-20)40-29(32-24)39-17-19-10-13-22(14-11-19)34(36)37/h1-16H,17-18H2,(H,30,35)
• InChIKey: ROPLHXXKKIHDLX-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.72
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[2-[(4-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide?

The IUPAC name of N-[2-[(4-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide (CID 124534815) is N-[2-[(4-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide.

What is the SMILES notation for N-[2-[(4-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide?

The canonical SMILES for N-[2-[(4-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide is O=C(CSc1nc2ccccc2n1-c1ccccc1)Nc1ccc2nc(SCc3ccc([N+](=O)[O-])cc3)sc2c1.

What is the InChIKey of N-[2-[(4-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide?

The InChIKey is ROPLHXXKKIHDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N5O3S3/c35-27(18-38-28-31-23-8-4-5-9-25(23)33(28)21-6-2-1-3-7-21)30-20-12-15-24-26(16-20)40-29(32-24)39-17-19-10-13-22(14-11-19)34(36)37/h1-16H,17-18H2,(H,30,35).

What are the key properties of N-[2-[(4-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide?

N-[2-[(4-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide has a molecular weight of 583.72 g/mol, XLogP of 7.57, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 124534815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).