2-(1H-benzimidazol-2-yl)-4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-4-carboxylic acid;6-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid;methyl 2-[4-methyl-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylate;2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylic acid

C83H79N27O13S8 — CID 160790164

About 2-(1H-benzimidazol-2-yl)-4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-4-carboxylic acid;6-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid;methyl 2-[4-methyl-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylate;2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylic acid

2-(1H-benzimidazol-2-yl)-4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-4-carboxylic acid;6-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid;methyl 2-[4-methyl-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylate;2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 160790164) has the molecular formula C83H79N27O13S8 and a molecular weight of 1919.26 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-4-carboxylic acid;6-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid;methyl 2-[4-methyl-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylate;2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-4-carboxylic acid;6-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid;methyl 2-[4-methyl-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylate;2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylic acid
• PubChem CID: 160790164
• Molecular Formula: C83H79N27O13S8
• Molecular Weight: 1919.26 g/mol
• Exact Mass: 1917.41
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-4-carboxylic acid;6-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid;methyl 2-[4-methyl-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylate;2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylic acid
• SMILES: COC(=O)c1ccc2nc(-n3[nH]c(CSc4ncc(C)s4)c(C)c3=O)[nH]c2c1.Cc1cc(C)nc(SCc2[nH]n(-c3cc(C(=O)O)ccn3)c(=O)c2C)n1.Cc1cc(C)nc(SCc2[nH]n(-c3ccc(C(=O)O)cn3)c(=O)c2C)n1.Cc1nnc(SCc2[nH]n(-c3nc4ccc(C(=O)O)cc4[nH]3)c(=O)c2C)s1.Cc1nnc(SCc2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2C)s1
• InChI: InChI=1S/C18H17N5O3S2.2C17H17N5O3S.C16H14N6O3S2.C15H14N6OS2/c1-9-7-19-18(28-9)27-8-14-10(2)15(24)23(22-14)17-20-12-5-4-11(16(25)26-3)6-13(12)21-17;1-9-6-10(2)20-17(19-9)26-8-13-11(3)15(23)22(21-13)14-7-12(16(24)25)4-5-18-14;1-9-6-10(2)20-17(19-9)26-8-13-11(3)15(23)22(21-13)14-5-4-12(7-18-14)16(24)25;1-7-12(6-26-16-20-19-8(2)27-16)21-22(13(7)23)15-17-10-4-3-9(14(24)25)5-11(10)18-15;1-8-12(7-23-15-19-18-9(2)24-15)20-21(13(8)22)14-16-10-5-3-4-6-11(10)17-14/h4-7,22H,8H2,1-3H3,(H,20,21);2*4-7,21H,8H2,1-3H3,(H,24,25);3-5,21H,6H2,1-2H3,(H,17,18)(H,24,25);3-6,20H,7H2,1-2H3,(H,16,17)
• InChIKey: SBSPBBKGVMAASR-UHFFFAOYSA-N
• XLogP: 13.03
• TPSA: 554.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 37
• Rotatable Bonds: 24
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1919.26
LogP ≤ 5	13.03
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-4-carboxylic acid;6-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid;methyl 2-[4-methyl-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylate;2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylic acid?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-4-carboxylic acid;6-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid;methyl 2-[4-methyl-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylate;2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylic acid (CID 160790164) is 2-(1H-benzimidazol-2-yl)-4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-4-carboxylic acid;6-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid;methyl 2-[4-methyl-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylate;2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-4-carboxylic acid;6-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid;methyl 2-[4-methyl-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylate;2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-4-carboxylic acid;6-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid;methyl 2-[4-methyl-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylate;2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylic acid is COC(=O)c1ccc2nc(-n3[nH]c(CSc4ncc(C)s4)c(C)c3=O)[nH]c2c1.Cc1cc(C)nc(SCc2[nH]n(-c3cc(C(=O)O)ccn3)c(=O)c2C)n1.Cc1cc(C)nc(SCc2[nH]n(-c3ccc(C(=O)O)cn3)c(=O)c2C)n1.Cc1nnc(SCc2[nH]n(-c3nc4ccc(C(=O)O)cc4[nH]3)c(=O)c2C)s1.Cc1nnc(SCc2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2C)s1.

What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-4-carboxylic acid;6-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid;methyl 2-[4-methyl-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylate;2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylic acid?

The InChIKey is SBSPBBKGVMAASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S2.2C17H17N5O3S.C16H14N6O3S2.C15H14N6OS2/c1-9-7-19-18(28-9)27-8-14-10(2)15(24)23(22-14)17-20-12-5-4-11(16(25)26-3)6-13(12)21-17;1-9-6-10(2)20-17(19-9)26-8-13-11(3)15(23)22(21-13)14-7-12(16(24)25)4-5-18-14;1-9-6-10(2)20-17(19-9)26-8-13-11(3)15(23)22(21-13)14-5-4-12(7-18-14)16(24)25;1-7-12(6-26-16-20-19-8(2)27-16)21-22(13(7)23)15-17-10-4-3-9(14(24)25)5-11(10)18-15;1-8-12(7-23-15-19-18-9(2)24-15)20-21(13(8)22)14-16-10-5-3-4-6-11(10)17-14/h4-7,22H,8H2,1-3H3,(H,20,21);2*4-7,21H,8H2,1-3H3,(H,24,25);3-5,21H,6H2,1-2H3,(H,17,18)(H,24,25);3-6,20H,7H2,1-2H3,(H,16,17).

What are the key properties of 2-(1H-benzimidazol-2-yl)-4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-4-carboxylic acid;6-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid;methyl 2-[4-methyl-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylate;2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylic acid?

2-(1H-benzimidazol-2-yl)-4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-4-carboxylic acid;6-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid;methyl 2-[4-methyl-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylate;2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 1919.26 g/mol, XLogP of 13.03, 24 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)-4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-4-carboxylic acid;6-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid;methyl 2-[4-methyl-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylate;2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 160790164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).