bis(2-(1H-benzimidazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one);2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one

C84H71N21O5S9 — CID 161202193

About bis(2-(1H-benzimidazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one);2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one

bis(2-(1H-benzimidazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one);2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one (PubChem CID 161202193) has the molecular formula C84H71N21O5S9 and a molecular weight of 1743.24 g/mol. Its IUPAC name is bis(2-(1H-benzimidazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one);2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: bis(2-(1H-benzimidazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one);2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one
• PubChem CID: 161202193
• Molecular Formula: C84H71N21O5S9
• Molecular Weight: 1743.24 g/mol
• Exact Mass: 1741.34
• IUPAC Name: bis(2-(1H-benzimidazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one);2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one
• SMILES: Cc1cc(C)nc(SCc2cc(=O)n(-c3nc4ccccc4s3)[nH]2)n1.Cc1ccc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)cc1.Cc1ccc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)cc1.Cc1cnc(SCc2cc(=O)n(-c3nc4ccccc4s3)[nH]2)s1.O=c1cc(CSc2ccccn2)[nH]n1-c1nc2ccccc2s1
• InChI: InChI=1S/2C18H16N4OS.C17H15N5OS2.C16H12N4OS2.C15H12N4OS3/c2*1-12-6-8-14(9-7-12)24-11-13-10-17(23)22(21-13)18-19-15-4-2-3-5-16(15)20-18;1-10-7-11(2)19-16(18-10)24-9-12-8-15(23)22(21-12)17-20-13-5-3-4-6-14(13)25-17;21-15-9-11(10-22-14-7-3-4-8-17-14)19-20(15)16-18-12-5-1-2-6-13(12)23-16;1-9-7-16-15(22-9)21-8-10-6-13(20)19(18-10)14-17-11-4-2-3-5-12(11)23-14/h2*2-10,21H,11H2,1H3,(H,19,20);3-8,21H,9H2,1-2H3;1-9,19H,10H2;2-7,18H,8H2,1H3
• InChIKey: UVCYTKOJFTTZEC-UHFFFAOYSA-N
• XLogP: 18.05
• TPSA: 336.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1743.24
LogP ≤ 5	18.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-(1H-benzimidazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one);2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one?

The IUPAC name of bis(2-(1H-benzimidazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one);2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one (CID 161202193) is bis(2-(1H-benzimidazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one);2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one.

What is the SMILES notation for bis(2-(1H-benzimidazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one);2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one?

The canonical SMILES for bis(2-(1H-benzimidazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one);2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one is Cc1cc(C)nc(SCc2cc(=O)n(-c3nc4ccccc4s3)[nH]2)n1.Cc1ccc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)cc1.Cc1ccc(SCc2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)cc1.Cc1cnc(SCc2cc(=O)n(-c3nc4ccccc4s3)[nH]2)s1.O=c1cc(CSc2ccccn2)[nH]n1-c1nc2ccccc2s1.

What is the InChIKey of bis(2-(1H-benzimidazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one);2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one?

The InChIKey is UVCYTKOJFTTZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H16N4OS.C17H15N5OS2.C16H12N4OS2.C15H12N4OS3/c2*1-12-6-8-14(9-7-12)24-11-13-10-17(23)22(21-13)18-19-15-4-2-3-5-16(15)20-18;1-10-7-11(2)19-16(18-10)24-9-12-8-15(23)22(21-12)17-20-13-5-3-4-6-14(13)25-17;21-15-9-11(10-22-14-7-3-4-8-17-14)19-20(15)16-18-12-5-1-2-6-13(12)23-16;1-9-7-16-15(22-9)21-8-10-6-13(20)19(18-10)14-17-11-4-2-3-5-12(11)23-14/h2*2-10,21H,11H2,1H3,(H,19,20);3-8,21H,9H2,1-2H3;1-9,19H,10H2;2-7,18H,8H2,1H3.

What are the key properties of bis(2-(1H-benzimidazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one);2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one?

bis(2-(1H-benzimidazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one);2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one has a molecular weight of 1743.24 g/mol, XLogP of 18.05, 20 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(1H-benzimidazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one);2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1H-pyrazol-3-one;2-(1,3-benzothiazol-2-yl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 161202193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).