6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

C20H20N6O3S2 — CID 74736875

About 6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 74736875) has the molecular formula C20H20N6O3S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
• PubChem CID: 74736875
• Molecular Formula: C20H20N6O3S2
• Molecular Weight: 456.55 g/mol
• Exact Mass: 456.10
• IUPAC Name: 6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
• SMILES: O=C(Nc1nccs1)C1CC(O)C(O)C2NC(=S)N(c3ccc(-n4cccn4)cc3)C12
• InChI: InChI=1S/C20H20N6O3S2/c27-14-10-13(18(29)24-19-21-7-9-31-19)16-15(17(14)28)23-20(30)26(16)12-4-2-11(3-5-12)25-8-1-6-22-25/h1-9,13-17,27-28H,10H2,(H,23,30)(H,21,24,29)
• InChIKey: LZQNQOGCJBGQKO-UHFFFAOYSA-N
• XLogP: 1.14
• TPSA: 115.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?

The IUPAC name of 6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 74736875) is 6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

What is the SMILES notation for 6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?

The canonical SMILES for 6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is O=C(Nc1nccs1)C1CC(O)C(O)C2NC(=S)N(c3ccc(-n4cccn4)cc3)C12.

What is the InChIKey of 6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?

The InChIKey is LZQNQOGCJBGQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S2/c27-14-10-13(18(29)24-19-21-7-9-31-19)16-15(17(14)28)23-20(30)26(16)12-4-2-11(3-5-12)25-8-1-6-22-25/h1-9,13-17,27-28H,10H2,(H,23,30)(H,21,24,29).

What are the key properties of 6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?

6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 1.14, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 74736875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).