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

C19H13ClF3N3OS — CID 33484728

IUPAC5-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(/C(Cl)=C/c3ccc(C(F)(F)F)cc3)s2)cc1
InChIInChI=1S/C19H13ClF3N3OS/c1-11-2-8-14(9-3-11)24-16(27)18-26-25-17(28-18)15(20)10-12-4-6-13(7-5-12)19(21,22)23/h2-10H,1H3,(H,24,27)/b15-10-
InChIKeyCCBIBMWHQKQLIS-GDNBJRDFSA-N
MW423.85 g/mol
LogP5.85
Rot. Bonds4

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

5-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 33484728) has the molecular formula C19H13ClF3N3OS and a molecular weight of 423.85 g/mol. Its IUPAC name is 5-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID33484728
Molecular FormulaC19H13ClF3N3OS
Molecular Weight423.85 g/mol
Exact Mass423.04
IUPAC Name5-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(/C(Cl)=C/c3ccc(C(F)(F)F)cc3)s2)cc1
InChIInChI=1S/C19H13ClF3N3OS/c1-11-2-8-14(9-3-11)24-16(27)18-26-25-17(28-18)15(20)10-12-4-6-13(7-5-12)19(21,22)23/h2-10H,1H3,(H,24,27)/b15-10-
InChIKeyCCBIBMWHQKQLIS-GDNBJRDFSA-N
XLogP5.85
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.85
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[3-(trifluoromethyl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55545026
5-[(Z)-2-(2-bromophenyl)-1-chloroethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46583733
5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 33485281
methyl 4-[(Z)-2-chloro-2-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]benzoate
CID 31760914
5-[(E)-1-chloro-2-(4-propan-2-ylphenyl)ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 47019876
N-(4-methylphenyl)-4-(trifluoromethyl)benzamide
CID 599447
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-[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-(4-methyl-3-nitrophenyl)ethenyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 24561813
5-[(Z)-1-chloro-2-[4-(difluoromethoxy)phenyl]ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46568820

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 33484728) is 5-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=O)c2nnc(/C(Cl)=C/c3ccc(C(F)(F)F)cc3)s2)cc1.
What is the InChIKey of 5-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is CCBIBMWHQKQLIS-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H13ClF3N3OS/c1-11-2-8-14(9-3-11)24-16(27)18-26-25-17(28-18)15(20)10-12-4-6-13(7-5-12)19(21,22)23/h2-10H,1H3,(H,24,27)/b15-10-.
What are the key properties of 5-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 423.85 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 33484728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).