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

C29H25ClN4O4S — CID 133209389

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

4-chloro-3-[5-[3-[3-(3-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (PubChem CID 133209389) has the molecular formula C29H25ClN4O4S and a molecular weight of 561.06 g/mol. Its IUPAC name is 4-chloro-3-[5-[3-[3-(3-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-chloro-3-[5-[3-[3-(3-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
• PubChem CID: 133209389
• Molecular Formula: C29H25ClN4O4S
• Molecular Weight: 561.06 g/mol
• Exact Mass: 560.13
• IUPAC Name: 4-chloro-3-[5-[3-[3-(3-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
• SMILES: Cc1cccc(NC(=O)CCN2C(=S)NC(c3ccccn3)C2c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)c1
• InChI: InChI=1S/C29H25ClN4O4S/c1-17-5-4-6-19(15-17)32-25(35)12-14-34-27(26(33-29(34)39)22-7-2-3-13-31-22)24-11-10-23(38-24)20-16-18(28(36)37)8-9-21(20)30/h2-11,13,15-16,26-27H,12,14H2,1H3,(H,32,35)(H,33,39)(H,36,37)
• InChIKey: REOQPYOONMQYAK-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 107.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.06
LogP ≤ 5	6.00
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-[3-[3-(3-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

The IUPAC name of 4-chloro-3-[5-[3-[3-(3-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (CID 133209389) is 4-chloro-3-[5-[3-[3-(3-methylanilino)-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-[3-[3-(3-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

The canonical SMILES for 4-chloro-3-[5-[3-[3-(3-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is Cc1cccc(NC(=O)CCN2C(=S)NC(c3ccccn3)C2c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)c1.

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

The InChIKey is REOQPYOONMQYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O4S/c1-17-5-4-6-19(15-17)32-25(35)12-14-34-27(26(33-29(34)39)22-7-2-3-13-31-22)24-11-10-23(38-24)20-16-18(28(36)37)8-9-21(20)30/h2-11,13,15-16,26-27H,12,14H2,1H3,(H,32,35)(H,33,39)(H,36,37).

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

4-chloro-3-[5-[3-[3-(3-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid has a molecular weight of 561.06 g/mol, XLogP of 6.00, 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-[3-[3-(3-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is sourced from PubChem (CID 133209389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).