N-[(6-chloro-3-pyridinyl)-phenylmethyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide;molecular hydrogen

C28H26ClN3O3S2 — CID 167695455

About N-[(6-chloro-3-pyridinyl)-phenylmethyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide;molecular hydrogen

N-[(6-chloro-3-pyridinyl)-phenylmethyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide;molecular hydrogen (PubChem CID 167695455) has the molecular formula C28H26ClN3O3S2 and a molecular weight of 552.12 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)-phenylmethyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[(6-chloro-3-pyridinyl)-phenylmethyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide;molecular hydrogen
• PubChem CID: 167695455
• Molecular Formula: C28H26ClN3O3S2
• Molecular Weight: 552.12 g/mol
• Exact Mass: 551.11
• IUPAC Name: N-[(6-chloro-3-pyridinyl)-phenylmethyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide;molecular hydrogen
• SMILES: O=C(NC(c1ccccc1)c1ccc(Cl)nc1)C1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1.[H][H]
• InChI: InChI=1S/C28H24ClN3O3S2.H2/c29-25-16-13-23(19-30-25)26(22-9-5-2-6-10-22)31-27(33)28-32(17-18-36-28)37(34,35)24-14-11-21(12-15-24)20-7-3-1-4-8-20;/h1-16,19,26,28H,17-18H2,(H,31,33);1H
• InChIKey: XOWUGJBWZNOLMR-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.12
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)-phenylmethyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide;molecular hydrogen?

The IUPAC name of N-[(6-chloro-3-pyridinyl)-phenylmethyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide;molecular hydrogen (CID 167695455) is N-[(6-chloro-3-pyridinyl)-phenylmethyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide;molecular hydrogen.

What is the SMILES notation for N-[(6-chloro-3-pyridinyl)-phenylmethyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide;molecular hydrogen?

The canonical SMILES for N-[(6-chloro-3-pyridinyl)-phenylmethyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide;molecular hydrogen is O=C(NC(c1ccccc1)c1ccc(Cl)nc1)C1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1.[H][H].

What is the InChIKey of N-[(6-chloro-3-pyridinyl)-phenylmethyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide;molecular hydrogen?

The InChIKey is XOWUGJBWZNOLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O3S2.H2/c29-25-16-13-23(19-30-25)26(22-9-5-2-6-10-22)31-27(33)28-32(17-18-36-28)37(34,35)24-14-11-21(12-15-24)20-7-3-1-4-8-20;/h1-16,19,26,28H,17-18H2,(H,31,33);1H.

What are the key properties of N-[(6-chloro-3-pyridinyl)-phenylmethyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide;molecular hydrogen?

N-[(6-chloro-3-pyridinyl)-phenylmethyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide;molecular hydrogen has a molecular weight of 552.12 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-chloro-3-pyridinyl)-phenylmethyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 167695455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).