5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-[[(2-imidazol-1-ylacetyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]benzoyl]amino]benzamide

C31H24Cl2N6O4S — CID 90937218

About 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-[[(2-imidazol-1-ylacetyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]benzoyl]amino]benzamide

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-[[(2-imidazol-1-ylacetyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]benzoyl]amino]benzamide (PubChem CID 90937218) has the molecular formula C31H24Cl2N6O4S and a molecular weight of 647.54 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-[[(2-imidazol-1-ylacetyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]benzoyl]amino]benzamide.

Molecular Properties

• Compound Name: 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-[[(2-imidazol-1-ylacetyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]benzoyl]amino]benzamide
• PubChem CID: 90937218
• Molecular Formula: C31H24Cl2N6O4S
• Molecular Weight: 647.54 g/mol
• Exact Mass: 646.10
• IUPAC Name: 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-[[(2-imidazol-1-ylacetyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]benzoyl]amino]benzamide
• SMILES: C=S(=O)(NC(=O)Cn1ccnc1)c1ccccc1-c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
• InChI: InChI=1S/C31H24Cl2N6O4S/c1-44(43,38-29(40)18-39-15-14-34-19-39)27-5-3-2-4-24(27)20-6-8-21(9-7-20)30(41)36-26-12-10-22(32)16-25(26)31(42)37-28-13-11-23(33)17-35-28/h2-17,19H,1,18H2,(H,36,41)(H,35,37,42)(H,38,40,43)
• InChIKey: MMQAPXCKSWJUKZ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 135.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.54
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[2-[[(2-imidazol-1-ylacetyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]benzoyl]amino]benzamide?

The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-[[(2-imidazol-1-ylacetyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]benzoyl]amino]benzamide (CID 90937218) is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-[[(2-imidazol-1-ylacetyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]benzoyl]amino]benzamide.

What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-[[(2-imidazol-1-ylacetyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]benzoyl]amino]benzamide?

The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-[[(2-imidazol-1-ylacetyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]benzoyl]amino]benzamide is C=S(=O)(NC(=O)Cn1ccnc1)c1ccccc1-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-[2-[[(2-imidazol-1-ylacetyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]benzoyl]amino]benzamide?

The InChIKey is MMQAPXCKSWJUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24Cl2N6O4S/c1-44(43,38-29(40)18-39-15-14-34-19-39)27-5-3-2-4-24(27)20-6-8-21(9-7-20)30(41)36-26-12-10-22(32)16-25(26)31(42)37-28-13-11-23(33)17-35-28/h2-17,19H,1,18H2,(H,36,41)(H,35,37,42)(H,38,40,43).

What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-[[(2-imidazol-1-ylacetyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]benzoyl]amino]benzamide?

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-[[(2-imidazol-1-ylacetyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]benzoyl]amino]benzamide has a molecular weight of 647.54 g/mol, XLogP of 5.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-[[(2-imidazol-1-ylacetyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]benzoyl]amino]benzamide is sourced from PubChem (CID 90937218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).