2-chloro-4-[3-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

C30H22ClN3O4S — CID 124531287

About 2-chloro-4-[3-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

2-chloro-4-[3-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 124531287) has the molecular formula C30H22ClN3O4S and a molecular weight of 556.04 g/mol. Its IUPAC name is 2-chloro-4-[3-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-4-[3-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• PubChem CID: 124531287
• Molecular Formula: C30H22ClN3O4S
• Molecular Weight: 556.04 g/mol
• Exact Mass: 555.10
• IUPAC Name: 2-chloro-4-[3-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• SMILES: Cc1cc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccc(C(=O)O)c(Cl)c1
• InChI: InChI=1S/C30H22ClN3O4S/c1-18-15-20(19(2)32(18)23-13-14-24(29(37)38)26(31)17-23)16-25-27(35)33(21-9-5-3-6-10-21)30(39)34(28(25)36)22-11-7-4-8-12-22/h3-17H,1-2H3,(H,37,38)
• InChIKey: VJQVAFAXXHLHQB-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 82.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.04
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The IUPAC name of 2-chloro-4-[3-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 124531287) is 2-chloro-4-[3-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

What is the SMILES notation for 2-chloro-4-[3-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The canonical SMILES for 2-chloro-4-[3-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is Cc1cc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccc(C(=O)O)c(Cl)c1.

What is the InChIKey of 2-chloro-4-[3-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The InChIKey is VJQVAFAXXHLHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClN3O4S/c1-18-15-20(19(2)32(18)23-13-14-24(29(37)38)26(31)17-23)16-25-27(35)33(21-9-5-3-6-10-21)30(39)34(28(25)36)22-11-7-4-8-12-22/h3-17H,1-2H3,(H,37,38).

What are the key properties of 2-chloro-4-[3-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

2-chloro-4-[3-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 556.04 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[3-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 124531287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).