3-[2,5-dimethyl-3-[3-[4-(4-nitrophenyl)sulfanylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid

C33H27N5O4S2 — CID 133178045

About 3-[2,5-dimethyl-3-[3-[4-(4-nitrophenyl)sulfanylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid

3-[2,5-dimethyl-3-[3-[4-(4-nitrophenyl)sulfanylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (PubChem CID 133178045) has the molecular formula C33H27N5O4S2 and a molecular weight of 621.74 g/mol. Its IUPAC name is 3-[2,5-dimethyl-3-[3-[4-(4-nitrophenyl)sulfanylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2,5-dimethyl-3-[3-[4-(4-nitrophenyl)sulfanylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
• PubChem CID: 133178045
• Molecular Formula: C33H27N5O4S2
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.15
• IUPAC Name: 3-[2,5-dimethyl-3-[3-[4-(4-nitrophenyl)sulfanylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
• SMILES: Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c(C)n1-c1cccc(C(=O)O)c1
• InChI: InChI=1S/C33H27N5O4S2/c1-20-18-28(21(2)36(20)25-7-5-6-22(19-25)32(39)40)31-30(29-8-3-4-17-34-29)35-33(43)37(31)23-9-13-26(14-10-23)44-27-15-11-24(12-16-27)38(41)42/h3-19,30-31H,1-2H3,(H,35,43)(H,39,40)
• InChIKey: IHUDHYVJDSUQCH-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 113.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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 3-[2,5-dimethyl-3-[3-[4-(4-nitrophenyl)sulfanylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

The IUPAC name of 3-[2,5-dimethyl-3-[3-[4-(4-nitrophenyl)sulfanylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (CID 133178045) is 3-[2,5-dimethyl-3-[3-[4-(4-nitrophenyl)sulfanylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid.

What is the SMILES notation for 3-[2,5-dimethyl-3-[3-[4-(4-nitrophenyl)sulfanylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

The canonical SMILES for 3-[2,5-dimethyl-3-[3-[4-(4-nitrophenyl)sulfanylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c(C)n1-c1cccc(C(=O)O)c1.

What is the InChIKey of 3-[2,5-dimethyl-3-[3-[4-(4-nitrophenyl)sulfanylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

The InChIKey is IHUDHYVJDSUQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N5O4S2/c1-20-18-28(21(2)36(20)25-7-5-6-22(19-25)32(39)40)31-30(29-8-3-4-17-34-29)35-33(43)37(31)23-9-13-26(14-10-23)44-27-15-11-24(12-16-27)38(41)42/h3-19,30-31H,1-2H3,(H,35,43)(H,39,40).

What are the key properties of 3-[2,5-dimethyl-3-[3-[4-(4-nitrophenyl)sulfanylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

3-[2,5-dimethyl-3-[3-[4-(4-nitrophenyl)sulfanylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid has a molecular weight of 621.74 g/mol, XLogP of 7.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,5-dimethyl-3-[3-[4-(4-nitrophenyl)sulfanylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 133178045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).