N-[5-(2-bromoacetyl)-3-[4-(1-methylbenzimidazol-2-yl)-3-methylsulfanyl-1-phenylpyrazol-5-yl]-1,3,4-thiadiazol-2-ylidene]benzamide

C29H22BrN7O2S2 — CID 139231853

About N-[5-(2-bromoacetyl)-3-[4-(1-methylbenzimidazol-2-yl)-3-methylsulfanyl-1-phenylpyrazol-5-yl]-1,3,4-thiadiazol-2-ylidene]benzamide

N-[5-(2-bromoacetyl)-3-[4-(1-methylbenzimidazol-2-yl)-3-methylsulfanyl-1-phenylpyrazol-5-yl]-1,3,4-thiadiazol-2-ylidene]benzamide (PubChem CID 139231853) has the molecular formula C29H22BrN7O2S2 and a molecular weight of 644.58 g/mol. Its IUPAC name is N-[5-(2-bromoacetyl)-3-[4-(1-methylbenzimidazol-2-yl)-3-methylsulfanyl-1-phenylpyrazol-5-yl]-1,3,4-thiadiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: N-[5-(2-bromoacetyl)-3-[4-(1-methylbenzimidazol-2-yl)-3-methylsulfanyl-1-phenylpyrazol-5-yl]-1,3,4-thiadiazol-2-ylidene]benzamide
• PubChem CID: 139231853
• Molecular Formula: C29H22BrN7O2S2
• Molecular Weight: 644.58 g/mol
• Exact Mass: 643.05
• IUPAC Name: N-[5-(2-bromoacetyl)-3-[4-(1-methylbenzimidazol-2-yl)-3-methylsulfanyl-1-phenylpyrazol-5-yl]-1,3,4-thiadiazol-2-ylidene]benzamide
• SMILES: CSc1nn(-c2ccccc2)c(-n2nc(C(=O)CBr)s/c2=N\C(=O)c2ccccc2)c1-c1nc2ccccc2n1C
• InChI: InChI=1S/C29H22BrN7O2S2/c1-35-21-16-10-9-15-20(21)31-24(35)23-27(40-2)34-36(19-13-7-4-8-14-19)28(23)37-29(41-26(33-37)22(38)17-30)32-25(39)18-11-5-3-6-12-18/h3-16H,17H2,1-2H3/b32-29-
• InChIKey: SLWZNQIHBAWKJR-OVXWJCGASA-N
• XLogP: 5.71
• TPSA: 99.96 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.58
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-bromoacetyl)-3-[4-(1-methylbenzimidazol-2-yl)-3-methylsulfanyl-1-phenylpyrazol-5-yl]-1,3,4-thiadiazol-2-ylidene]benzamide?

The IUPAC name of N-[5-(2-bromoacetyl)-3-[4-(1-methylbenzimidazol-2-yl)-3-methylsulfanyl-1-phenylpyrazol-5-yl]-1,3,4-thiadiazol-2-ylidene]benzamide (CID 139231853) is N-[5-(2-bromoacetyl)-3-[4-(1-methylbenzimidazol-2-yl)-3-methylsulfanyl-1-phenylpyrazol-5-yl]-1,3,4-thiadiazol-2-ylidene]benzamide.

What is the SMILES notation for N-[5-(2-bromoacetyl)-3-[4-(1-methylbenzimidazol-2-yl)-3-methylsulfanyl-1-phenylpyrazol-5-yl]-1,3,4-thiadiazol-2-ylidene]benzamide?

The canonical SMILES for N-[5-(2-bromoacetyl)-3-[4-(1-methylbenzimidazol-2-yl)-3-methylsulfanyl-1-phenylpyrazol-5-yl]-1,3,4-thiadiazol-2-ylidene]benzamide is CSc1nn(-c2ccccc2)c(-n2nc(C(=O)CBr)s/c2=N\C(=O)c2ccccc2)c1-c1nc2ccccc2n1C.

What is the InChIKey of N-[5-(2-bromoacetyl)-3-[4-(1-methylbenzimidazol-2-yl)-3-methylsulfanyl-1-phenylpyrazol-5-yl]-1,3,4-thiadiazol-2-ylidene]benzamide?

The InChIKey is SLWZNQIHBAWKJR-OVXWJCGASA-N. The full InChI is InChI=1S/C29H22BrN7O2S2/c1-35-21-16-10-9-15-20(21)31-24(35)23-27(40-2)34-36(19-13-7-4-8-14-19)28(23)37-29(41-26(33-37)22(38)17-30)32-25(39)18-11-5-3-6-12-18/h3-16H,17H2,1-2H3/b32-29-.

What are the key properties of N-[5-(2-bromoacetyl)-3-[4-(1-methylbenzimidazol-2-yl)-3-methylsulfanyl-1-phenylpyrazol-5-yl]-1,3,4-thiadiazol-2-ylidene]benzamide?

N-[5-(2-bromoacetyl)-3-[4-(1-methylbenzimidazol-2-yl)-3-methylsulfanyl-1-phenylpyrazol-5-yl]-1,3,4-thiadiazol-2-ylidene]benzamide has a molecular weight of 644.58 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-bromoacetyl)-3-[4-(1-methylbenzimidazol-2-yl)-3-methylsulfanyl-1-phenylpyrazol-5-yl]-1,3,4-thiadiazol-2-ylidene]benzamide is sourced from PubChem (CID 139231853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).