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

C32H25ClN4O4S — CID 100732316

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

4-chloro-3-[5-[(4S,5R)-3-[3-(naphthalen-1-ylamino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (PubChem CID 100732316) has the molecular formula C32H25ClN4O4S and a molecular weight of 597.10 g/mol. Its IUPAC name is 4-chloro-3-[5-[(4S,5R)-3-[3-(naphthalen-1-ylamino)-3-oxopropyl]-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-(naphthalen-1-ylamino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
• PubChem CID: 100732316
• Molecular Formula: C32H25ClN4O4S
• Molecular Weight: 597.10 g/mol
• Exact Mass: 596.13
• IUPAC Name: 4-chloro-3-[5-[(4S,5R)-3-[3-(naphthalen-1-ylamino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
• SMILES: O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)O)ccc2Cl)o1)Nc1cccc2ccccc12
• InChI: InChI=1S/C32H25ClN4O4S/c33-23-12-11-20(31(39)40)18-22(23)26-13-14-27(41-26)30-29(25-9-3-4-16-34-25)36-32(42)37(30)17-15-28(38)35-24-10-5-7-19-6-1-2-8-21(19)24/h1-14,16,18,29-30H,15,17H2,(H,35,38)(H,36,42)(H,39,40)/t29-,30+/m0/s1
• InChIKey: GZUUCFIIBCSKJU-XZWHSSHBSA-N
• XLogP: 6.85
• TPSA: 107.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.10
LogP ≤ 5	6.85
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-(naphthalen-1-ylamino)-3-oxopropyl]-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-(naphthalen-1-ylamino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (CID 100732316) is 4-chloro-3-[5-[(4S,5R)-3-[3-(naphthalen-1-ylamino)-3-oxopropyl]-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-(naphthalen-1-ylamino)-3-oxopropyl]-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-(naphthalen-1-ylamino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)O)ccc2Cl)o1)Nc1cccc2ccccc12.

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

The InChIKey is GZUUCFIIBCSKJU-XZWHSSHBSA-N. The full InChI is InChI=1S/C32H25ClN4O4S/c33-23-12-11-20(31(39)40)18-22(23)26-13-14-27(41-26)30-29(25-9-3-4-16-34-25)36-32(42)37(30)17-15-28(38)35-24-10-5-7-19-6-1-2-8-21(19)24/h1-14,16,18,29-30H,15,17H2,(H,35,38)(H,36,42)(H,39,40)/t29-,30+/m0/s1.

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

4-chloro-3-[5-[(4S,5R)-3-[3-(naphthalen-1-ylamino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid has a molecular weight of 597.10 g/mol, XLogP of 6.85, 8 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-(naphthalen-1-ylamino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is sourced from PubChem (CID 100732316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).