4-chloro-3-[5-[3-[4-(4-nitrophenyl)sulfanylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid

C31H21ClN4O5S2 — CID 133178120

About 4-chloro-3-[5-[3-[4-(4-nitrophenyl)sulfanylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid

4-chloro-3-[5-[3-[4-(4-nitrophenyl)sulfanylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (PubChem CID 133178120) has the molecular formula C31H21ClN4O5S2 and a molecular weight of 629.12 g/mol. Its IUPAC name is 4-chloro-3-[5-[3-[4-(4-nitrophenyl)sulfanylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-chloro-3-[5-[3-[4-(4-nitrophenyl)sulfanylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
• PubChem CID: 133178120
• Molecular Formula: C31H21ClN4O5S2
• Molecular Weight: 629.12 g/mol
• Exact Mass: 628.06
• IUPAC Name: 4-chloro-3-[5-[3-[4-(4-nitrophenyl)sulfanylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
• SMILES: O=C(O)c1ccc(Cl)c(-c2ccc(C3C(c4ccccn4)NC(=S)N3c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)o2)c1
• InChI: InChI=1S/C31H21ClN4O5S2/c32-24-13-4-18(30(37)38)17-23(24)26-14-15-27(41-26)29-28(25-3-1-2-16-33-25)34-31(42)35(29)19-5-9-21(10-6-19)43-22-11-7-20(8-12-22)36(39)40/h1-17,28-29H,(H,34,42)(H,37,38)
• InChIKey: HOHSOCFBDDWAGN-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 121.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.12
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-[3-[4-(4-nitrophenyl)sulfanylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

The IUPAC name of 4-chloro-3-[5-[3-[4-(4-nitrophenyl)sulfanylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (CID 133178120) is 4-chloro-3-[5-[3-[4-(4-nitrophenyl)sulfanylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

What is the SMILES notation for 4-chloro-3-[5-[3-[4-(4-nitrophenyl)sulfanylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

The canonical SMILES for 4-chloro-3-[5-[3-[4-(4-nitrophenyl)sulfanylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is O=C(O)c1ccc(Cl)c(-c2ccc(C3C(c4ccccn4)NC(=S)N3c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)o2)c1.

What is the InChIKey of 4-chloro-3-[5-[3-[4-(4-nitrophenyl)sulfanylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

The InChIKey is HOHSOCFBDDWAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21ClN4O5S2/c32-24-13-4-18(30(37)38)17-23(24)26-14-15-27(41-26)29-28(25-3-1-2-16-33-25)34-31(42)35(29)19-5-9-21(10-6-19)43-22-11-7-20(8-12-22)36(39)40/h1-17,28-29H,(H,34,42)(H,37,38).

What are the key properties of 4-chloro-3-[5-[3-[4-(4-nitrophenyl)sulfanylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

4-chloro-3-[5-[3-[4-(4-nitrophenyl)sulfanylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid has a molecular weight of 629.12 g/mol, XLogP of 7.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[5-[3-[4-(4-nitrophenyl)sulfanylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is sourced from PubChem (CID 133178120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).