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

C29H25ClN4O4S — CID 100558844

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

4-chloro-3-[5-[(4S,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (PubChem CID 100558844) has the molecular formula C29H25ClN4O4S and a molecular weight of 561.06 g/mol. Its IUPAC name is 4-chloro-3-[5-[(4S,5R)-3-[3-methyl-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-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
• PubChem CID: 100558844
• Molecular Formula: C29H25ClN4O4S
• Molecular Weight: 561.06 g/mol
• Exact Mass: 560.13
• IUPAC Name: 4-chloro-3-[5-[(4S,5R)-3-[3-methyl-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)cc1C
• InChI: InChI=1S/C29H25ClN4O4S/c1-3-25(35)32-21-10-8-18(14-16(21)2)34-27(26(33-29(34)39)22-6-4-5-13-31-22)24-12-11-23(38-24)19-15-17(28(36)37)7-9-20(19)30/h4-15,26-27H,3H2,1-2H3,(H,32,35)(H,33,39)(H,36,37)/t26-,27+/m0/s1
• InChIKey: LDPRFFWVTGUKDF-RRPNLBNLSA-N
• XLogP: 6.53
• TPSA: 107.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.06
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-methyl-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-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (CID 100558844) is 4-chloro-3-[5-[(4S,5R)-3-[3-methyl-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-methyl-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-methyl-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)cc1C.

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

The InChIKey is LDPRFFWVTGUKDF-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H25ClN4O4S/c1-3-25(35)32-21-10-8-18(14-16(21)2)34-27(26(33-29(34)39)22-6-4-5-13-31-22)24-12-11-23(38-24)19-15-17(28(36)37)7-9-20(19)30/h4-15,26-27H,3H2,1-2H3,(H,32,35)(H,33,39)(H,36,37)/t26-,27+/m0/s1.

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

4-chloro-3-[5-[(4S,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid has a molecular weight of 561.06 g/mol, XLogP of 6.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[5-[(4S,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is sourced from PubChem (CID 100558844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).