5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

C22H18ClN5OS — CID 35497357

About 5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 35497357) has the molecular formula C22H18ClN5OS and a molecular weight of 435.94 g/mol. Its IUPAC name is 5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 35497357
• Molecular Formula: C22H18ClN5OS
• Molecular Weight: 435.94 g/mol
• Exact Mass: 435.09
• IUPAC Name: 5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: Cc1ccc(CNC(=O)c2nnc(/C(Cl)=C/c3cnn(-c4ccccc4)c3)s2)cc1
• InChI: InChI=1S/C22H18ClN5OS/c1-15-7-9-16(10-8-15)12-24-20(29)22-27-26-21(30-22)19(23)11-17-13-25-28(14-17)18-5-3-2-4-6-18/h2-11,13-14H,12H2,1H3,(H,24,29)/b19-11-
• InChIKey: RFCKVCIQAHWLLI-ODLFYWEKSA-N
• XLogP: 4.70
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.94
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 35497357) is 5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(CNC(=O)c2nnc(/C(Cl)=C/c3cnn(-c4ccccc4)c3)s2)cc1.

What is the InChIKey of 5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is RFCKVCIQAHWLLI-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H18ClN5OS/c1-15-7-9-16(10-8-15)12-24-20(29)22-27-26-21(30-22)19(23)11-17-13-25-28(14-17)18-5-3-2-4-6-18/h2-11,13-14H,12H2,1H3,(H,24,29)/b19-11-.

What are the key properties of 5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?

5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 435.94 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 35497357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).