4-[5-[(4S,5R)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid

C30H27ClN4O4S — CID 100552431

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

4-[5-[(4S,5R)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid (PubChem CID 100552431) has the molecular formula C30H27ClN4O4S and a molecular weight of 575.09 g/mol. Its IUPAC name is 4-[5-[(4S,5R)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(4S,5R)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid
• PubChem CID: 100552431
• Molecular Formula: C30H27ClN4O4S
• Molecular Weight: 575.09 g/mol
• Exact Mass: 574.14
• IUPAC Name: 4-[5-[(4S,5R)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid
• SMILES: Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)o1
• InChI: InChI=1S/C30H27ClN4O4S/c1-16(2)28(36)33-22-10-8-19(15-21(22)31)35-27(26(34-30(35)40)23-6-4-5-13-32-23)25-12-11-24(39-25)20-9-7-18(29(37)38)14-17(20)3/h4-16,26-27H,1-3H3,(H,33,36)(H,34,40)(H,37,38)/t26-,27+/m0/s1
• InChIKey: NSVOVTIMDIYRPS-RRPNLBNLSA-N
• XLogP: 6.77
• TPSA: 107.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.09
LogP ≤ 5	6.77
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-[5-[(4S,5R)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid?

The IUPAC name of 4-[5-[(4S,5R)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid (CID 100552431) is 4-[5-[(4S,5R)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid.

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

The canonical SMILES for 4-[5-[(4S,5R)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)o1.

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

The InChIKey is NSVOVTIMDIYRPS-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H27ClN4O4S/c1-16(2)28(36)33-22-10-8-19(15-21(22)31)35-27(26(34-30(35)40)23-6-4-5-13-32-23)25-12-11-24(39-25)20-9-7-18(29(37)38)14-17(20)3/h4-16,26-27H,1-3H3,(H,33,36)(H,34,40)(H,37,38)/t26-,27+/m0/s1.

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

4-[5-[(4S,5R)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid has a molecular weight of 575.09 g/mol, XLogP of 6.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(4S,5R)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid is sourced from PubChem (CID 100552431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).