3-[5-[(4R,5R)-3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-4-chlorobenzoic acid

C27H21ClN4O4S — CID 100663357

About 3-[5-[(4R,5R)-3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-4-chlorobenzoic acid

3-[5-[(4R,5R)-3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-4-chlorobenzoic acid (PubChem CID 100663357) has the molecular formula C27H21ClN4O4S and a molecular weight of 533.01 g/mol. Its IUPAC name is 3-[5-[(4R,5R)-3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-4-chlorobenzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(4R,5R)-3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-4-chlorobenzoic acid
• PubChem CID: 100663357
• Molecular Formula: C27H21ClN4O4S
• Molecular Weight: 533.01 g/mol
• Exact Mass: 532.10
• IUPAC Name: 3-[5-[(4R,5R)-3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-4-chlorobenzoic acid
• SMILES: O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)ccc2Cl)o1)Nc1ccccc1
• InChI: InChI=1S/C27H21ClN4O4S/c28-19-10-9-16(26(34)35)14-18(19)21-11-12-22(36-21)25-24(20-8-4-5-13-29-20)31-27(37)32(25)15-23(33)30-17-6-2-1-3-7-17/h1-14,24-25H,15H2,(H,30,33)(H,31,37)(H,34,35)/t24-,25-/m0/s1
• InChIKey: NKXUVLXTGUGFCZ-DQEYMECFSA-N
• XLogP: 5.30
• TPSA: 107.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.01
LogP ≤ 5	5.30
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 3-[5-[(4R,5R)-3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-4-chlorobenzoic acid?

The IUPAC name of 3-[5-[(4R,5R)-3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-4-chlorobenzoic acid (CID 100663357) is 3-[5-[(4R,5R)-3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-4-chlorobenzoic acid.

What is the SMILES notation for 3-[5-[(4R,5R)-3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-4-chlorobenzoic acid?

The canonical SMILES for 3-[5-[(4R,5R)-3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-4-chlorobenzoic acid is O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)ccc2Cl)o1)Nc1ccccc1.

What is the InChIKey of 3-[5-[(4R,5R)-3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-4-chlorobenzoic acid?

The InChIKey is NKXUVLXTGUGFCZ-DQEYMECFSA-N. The full InChI is InChI=1S/C27H21ClN4O4S/c28-19-10-9-16(26(34)35)14-18(19)21-11-12-22(36-21)25-24(20-8-4-5-13-29-20)31-27(37)32(25)15-23(33)30-17-6-2-1-3-7-17/h1-14,24-25H,15H2,(H,30,33)(H,31,37)(H,34,35)/t24-,25-/m0/s1.

What are the key properties of 3-[5-[(4R,5R)-3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-4-chlorobenzoic acid?

3-[5-[(4R,5R)-3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-4-chlorobenzoic acid has a molecular weight of 533.01 g/mol, XLogP of 5.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4R,5R)-3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-4-chlorobenzoic acid is sourced from PubChem (CID 100663357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).