4-chloro-3-[5-[(4S,5R)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid

C29H25ClN4O5S — CID 100565204

About 4-chloro-3-[5-[(4S,5R)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid

4-chloro-3-[5-[(4S,5R)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (PubChem CID 100565204) has the molecular formula C29H25ClN4O5S and a molecular weight of 577.06 g/mol. Its IUPAC name is 4-chloro-3-[5-[(4S,5R)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-chloro-3-[5-[(4S,5R)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
• PubChem CID: 100565204
• Molecular Formula: C29H25ClN4O5S
• Molecular Weight: 577.06 g/mol
• Exact Mass: 576.12
• IUPAC Name: 4-chloro-3-[5-[(4S,5R)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
• SMILES: CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)cc1OC
• InChI: InChI=1S/C29H25ClN4O5S/c1-3-25(35)32-20-10-8-17(15-24(20)38-2)34-27(26(33-29(34)40)21-6-4-5-13-31-21)23-12-11-22(39-23)18-14-16(28(36)37)7-9-19(18)30/h4-15,26-27H,3H2,1-2H3,(H,32,35)(H,33,40)(H,36,37)/t26-,27+/m0/s1
• InChIKey: IXMYEYNIHSDKST-RRPNLBNLSA-N
• XLogP: 6.23
• TPSA: 116.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.06
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-[(4S,5R)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

The IUPAC name of 4-chloro-3-[5-[(4S,5R)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (CID 100565204) is 4-chloro-3-[5-[(4S,5R)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

What is the SMILES notation for 4-chloro-3-[5-[(4S,5R)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

The canonical SMILES for 4-chloro-3-[5-[(4S,5R)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)cc1OC.

What is the InChIKey of 4-chloro-3-[5-[(4S,5R)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

The InChIKey is IXMYEYNIHSDKST-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H25ClN4O5S/c1-3-25(35)32-20-10-8-17(15-24(20)38-2)34-27(26(33-29(34)40)21-6-4-5-13-31-21)23-12-11-22(39-23)18-14-16(28(36)37)7-9-19(18)30/h4-15,26-27H,3H2,1-2H3,(H,32,35)(H,33,40)(H,36,37)/t26-,27+/m0/s1.

What are the key properties of 4-chloro-3-[5-[(4S,5R)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

4-chloro-3-[5-[(4S,5R)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid has a molecular weight of 577.06 g/mol, XLogP of 6.23, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[5-[(4S,5R)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is sourced from PubChem (CID 100565204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).