3-[5-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid

C31H29ClN4O3S — CID 100520967

About 3-[5-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid

3-[5-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (PubChem CID 100520967) has the molecular formula C31H29ClN4O3S and a molecular weight of 573.12 g/mol. Its IUPAC name is 3-[5-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
• PubChem CID: 100520967
• Molecular Formula: C31H29ClN4O3S
• Molecular Weight: 573.12 g/mol
• Exact Mass: 572.16
• IUPAC Name: 3-[5-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
• SMILES: CC1CCN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3ccc(-c4cccc(C(=O)O)c4)o3)cc2Cl)CC1
• InChI: InChI=1S/C31H29ClN4O3S/c1-19-12-15-35(16-13-19)25-9-8-22(18-23(25)32)36-29(28(34-31(36)40)24-7-2-3-14-33-24)27-11-10-26(39-27)20-5-4-6-21(17-20)30(37)38/h2-11,14,17-19,28-29H,12-13,15-16H2,1H3,(H,34,40)(H,37,38)/t28-,29+/m0/s1
• InChIKey: UXPJLMQZOUKRQZ-URLMMPGGSA-N
• XLogP: 7.11
• TPSA: 81.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.12
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

The IUPAC name of 3-[5-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (CID 100520967) is 3-[5-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

What is the SMILES notation for 3-[5-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

The canonical SMILES for 3-[5-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is CC1CCN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3ccc(-c4cccc(C(=O)O)c4)o3)cc2Cl)CC1.

What is the InChIKey of 3-[5-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

The InChIKey is UXPJLMQZOUKRQZ-URLMMPGGSA-N. The full InChI is InChI=1S/C31H29ClN4O3S/c1-19-12-15-35(16-13-19)25-9-8-22(18-23(25)32)36-29(28(34-31(36)40)24-7-2-3-14-33-24)27-11-10-26(39-27)20-5-4-6-21(17-20)30(37)38/h2-11,14,17-19,28-29H,12-13,15-16H2,1H3,(H,34,40)(H,37,38)/t28-,29+/m0/s1.

What are the key properties of 3-[5-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

3-[5-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid has a molecular weight of 573.12 g/mol, XLogP of 7.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is sourced from PubChem (CID 100520967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).