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

C21H16ClN5OS — CID 33485281

IUPAC5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(/C(Cl)=C/c3cnn(-c4ccccc4)c3)s2)cc1
InChIInChI=1S/C21H16ClN5OS/c1-14-7-9-16(10-8-14)24-19(28)21-26-25-20(29-21)18(22)11-15-12-23-27(13-15)17-5-3-2-4-6-17/h2-13H,1H3,(H,24,28)/b18-11-
InChIKeyBONCQZXFUWMMDE-WQRHYEAKSA-N
MW421.91 g/mol
LogP5.02
Rot. Bonds5

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

5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 33485281) has the molecular formula C21H16ClN5OS and a molecular weight of 421.91 g/mol. Its IUPAC name is 5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID33485281
Molecular FormulaC21H16ClN5OS
Molecular Weight421.91 g/mol
Exact Mass421.08
IUPAC Name5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(/C(Cl)=C/c3cnn(-c4ccccc4)c3)s2)cc1
InChIInChI=1S/C21H16ClN5OS/c1-14-7-9-16(10-8-14)24-19(28)21-26-25-20(29-21)18(22)11-15-12-23-27(13-15)17-5-3-2-4-6-17/h2-13H,1H3,(H,24,28)/b18-11-
InChIKeyBONCQZXFUWMMDE-WQRHYEAKSA-N
XLogP5.02
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.91
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 35497357
5-[(Z)-2-(2-bromophenyl)-1-chloroethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46583733
5-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 33484728
5-[(Z)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 35497358
5-[(E)-1-chloro-2-(4-propan-2-ylphenyl)ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 47019876
5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 33484880
5-[(Z)-1-chloro-2-[4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55545165
5-[(Z)-1-chloro-2-(3,4-difluorophenyl)ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 33477936
5-[(Z)-1-chloro-2-[4-(difluoromethoxy)phenyl]ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 24632938
5-[(Z)-1-chloro-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 24662360
(E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 51230206
methyl 4-[(Z)-2-chloro-2-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]benzoate
CID 31760914

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 33485281) is 5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-N-(4-methylphenyl)-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)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=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)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is BONCQZXFUWMMDE-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H16ClN5OS/c1-14-7-9-16(10-8-14)24-19(28)21-26-25-20(29-21)18(22)11-15-12-23-27(13-15)17-5-3-2-4-6-17/h2-13H,1H3,(H,24,28)/b18-11-.
What are the key properties of 5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 421.91 g/mol, XLogP of 5.02, 5 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)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 33485281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).