5-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

C18H12BrClFN3OS — CID 46568796

IUPAC5-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nnc(/C(Cl)=C/c2ccc(Br)cc2)s1
InChIInChI=1S/C18H12BrClFN3OS/c19-13-5-1-11(2-6-13)9-15(20)17-23-24-18(26-17)16(25)22-10-12-3-7-14(21)8-4-12/h1-9H,10H2,(H,22,25)/b15-9-
InChIKeyXHEPUDIZORCNIK-DHDCSXOGSA-N
MW452.74 g/mol
LogP5.11
Rot. Bonds5

About 5-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

5-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46568796) has the molecular formula C18H12BrClFN3OS and a molecular weight of 452.74 g/mol. Its IUPAC name is 5-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46568796
Molecular FormulaC18H12BrClFN3OS
Molecular Weight452.74 g/mol
Exact Mass450.96
IUPAC Name5-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nnc(/C(Cl)=C/c2ccc(Br)cc2)s1
InChIInChI=1S/C18H12BrClFN3OS/c19-13-5-1-11(2-6-13)9-15(20)17-23-24-18(26-17)16(25)22-10-12-3-7-14(21)8-4-12/h1-9H,10H2,(H,22,25)/b15-9-
InChIKeyXHEPUDIZORCNIK-DHDCSXOGSA-N
XLogP5.11
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.74
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(Z)-1-chloro-2-(2-chlorophenyl)ethenyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46583754
5-[(Z)-1-chloro-2-[4-(difluoromethoxy)phenyl]ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46568820
2-N-(4-fluorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353728
N-benzyl-5-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
CID 24533884
5-[(Z)-1-chloro-2-(3-chlorophenyl)ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46568824
5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 35497357
N-benzyl-5-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
CID 24533898
methyl 4-[(Z)-2-chloro-2-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]benzoate
CID 31760914
5-[(Z)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 35497358
N-benzyl-5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
CID 24561794
N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33270894
5-[(Z)-2-(1-benzothiophen-3-yl)-1-chloroethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 75362414

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 46568796) is 5-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1ccc(F)cc1)c1nnc(/C(Cl)=C/c2ccc(Br)cc2)s1.
What is the InChIKey of 5-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is XHEPUDIZORCNIK-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H12BrClFN3OS/c19-13-5-1-11(2-6-13)9-15(20)17-23-24-18(26-17)16(25)22-10-12-3-7-14(21)8-4-12/h1-9H,10H2,(H,22,25)/b15-9-.
What are the key properties of 5-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 452.74 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46568796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).