5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[methylidene-oxo-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-λ6-sulfanyl]benzoyl]amino]benzamide

C24H19Cl2N7O4S — CID 91336975

About 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[methylidene-oxo-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-λ6-sulfanyl]benzoyl]amino]benzamide

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[methylidene-oxo-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-λ6-sulfanyl]benzoyl]amino]benzamide (PubChem CID 91336975) has the molecular formula C24H19Cl2N7O4S and a molecular weight of 572.43 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[methylidene-oxo-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-λ6-sulfanyl]benzoyl]amino]benzamide.

Molecular Properties

• Compound Name: 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[methylidene-oxo-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-λ6-sulfanyl]benzoyl]amino]benzamide
• PubChem CID: 91336975
• Molecular Formula: C24H19Cl2N7O4S
• Molecular Weight: 572.43 g/mol
• Exact Mass: 571.06
• IUPAC Name: 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[methylidene-oxo-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-λ6-sulfanyl]benzoyl]amino]benzamide
• SMILES: C=S(=O)(NC(=O)Cn1cncn1)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
• InChI: InChI=1S/C24H19Cl2N7O4S/c1-38(37,32-22(34)12-33-14-27-13-29-33)18-6-2-15(3-7-18)23(35)30-20-8-4-16(25)10-19(20)24(36)31-21-9-5-17(26)11-28-21/h2-11,13-14H,1,12H2,(H,30,35)(H,28,31,36)(H,32,34,37)
• InChIKey: ZKVAYFHLFLOZDH-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 147.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.43
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[methylidene-oxo-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-λ6-sulfanyl]benzoyl]amino]benzamide?

The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[methylidene-oxo-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-λ6-sulfanyl]benzoyl]amino]benzamide (CID 91336975) is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[methylidene-oxo-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-λ6-sulfanyl]benzoyl]amino]benzamide.

What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[methylidene-oxo-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-λ6-sulfanyl]benzoyl]amino]benzamide?

The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[methylidene-oxo-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-λ6-sulfanyl]benzoyl]amino]benzamide is C=S(=O)(NC(=O)Cn1cncn1)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1.

What is the InChIKey of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[methylidene-oxo-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-λ6-sulfanyl]benzoyl]amino]benzamide?

The InChIKey is ZKVAYFHLFLOZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N7O4S/c1-38(37,32-22(34)12-33-14-27-13-29-33)18-6-2-15(3-7-18)23(35)30-20-8-4-16(25)10-19(20)24(36)31-21-9-5-17(26)11-28-21/h2-11,13-14H,1,12H2,(H,30,35)(H,28,31,36)(H,32,34,37).

What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[methylidene-oxo-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-λ6-sulfanyl]benzoyl]amino]benzamide?

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[methylidene-oxo-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-λ6-sulfanyl]benzoyl]amino]benzamide has a molecular weight of 572.43 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[methylidene-oxo-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-λ6-sulfanyl]benzoyl]amino]benzamide is sourced from PubChem (CID 91336975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).