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

C32H26N4O4S — CID 100731728

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

2-[5-[(4S,5S)-3-[3-(naphthalen-1-ylamino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (PubChem CID 100731728) has the molecular formula C32H26N4O4S and a molecular weight of 562.65 g/mol. Its IUPAC name is 2-[5-[(4S,5S)-3-[3-(naphthalen-1-ylamino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[5-[(4S,5S)-3-[3-(naphthalen-1-ylamino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
• PubChem CID: 100731728
• Molecular Formula: C32H26N4O4S
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.17
• IUPAC Name: 2-[5-[(4S,5S)-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(-c2ccccc2C(=O)O)o1)Nc1cccc2ccccc12
• InChI: InChI=1S/C32H26N4O4S/c37-28(34-24-14-7-9-20-8-1-2-10-21(20)24)17-19-36-30(29(35-32(36)41)25-13-5-6-18-33-25)27-16-15-26(40-27)22-11-3-4-12-23(22)31(38)39/h1-16,18,29-30H,17,19H2,(H,34,37)(H,35,41)(H,38,39)/t29-,30-/m1/s1
• InChIKey: QXOSBBVONHYTRD-LOYHVIPDSA-N
• XLogP: 6.19
• TPSA: 107.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	6.19
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 2-[5-[(4S,5S)-3-[3-(naphthalen-1-ylamino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

The IUPAC name of 2-[5-[(4S,5S)-3-[3-(naphthalen-1-ylamino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (CID 100731728) is 2-[5-[(4S,5S)-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 2-[5-[(4S,5S)-3-[3-(naphthalen-1-ylamino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

The canonical SMILES for 2-[5-[(4S,5S)-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(-c2ccccc2C(=O)O)o1)Nc1cccc2ccccc12.

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

The InChIKey is QXOSBBVONHYTRD-LOYHVIPDSA-N. The full InChI is InChI=1S/C32H26N4O4S/c37-28(34-24-14-7-9-20-8-1-2-10-21(20)24)17-19-36-30(29(35-32(36)41)25-13-5-6-18-33-25)27-16-15-26(40-27)22-11-3-4-12-23(22)31(38)39/h1-16,18,29-30H,17,19H2,(H,34,37)(H,35,41)(H,38,39)/t29-,30-/m1/s1.

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

2-[5-[(4S,5S)-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 562.65 g/mol, XLogP of 6.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(4S,5S)-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 100731728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).