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

C18H13BrClN3OS — CID 46583733

IUPAC5-[(Z)-2-(2-bromophenyl)-1-chloroethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(/C(Cl)=C/c3ccccc3Br)s2)cc1
InChIInChI=1S/C18H13BrClN3OS/c1-11-6-8-13(9-7-11)21-16(24)18-23-22-17(25-18)15(20)10-12-4-2-3-5-14(12)19/h2-10H,1H3,(H,21,24)/b15-10-
InChIKeyJRGQINLHPNCACL-GDNBJRDFSA-N
MW434.75 g/mol
LogP5.60
Rot. Bonds4

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

5-[(Z)-2-(2-bromophenyl)-1-chloroethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46583733) has the molecular formula C18H13BrClN3OS and a molecular weight of 434.75 g/mol. Its IUPAC name is 5-[(Z)-2-(2-bromophenyl)-1-chloroethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(Z)-2-(2-bromophenyl)-1-chloroethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46583733
Molecular FormulaC18H13BrClN3OS
Molecular Weight434.75 g/mol
Exact Mass432.97
IUPAC Name5-[(Z)-2-(2-bromophenyl)-1-chloroethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(/C(Cl)=C/c3ccccc3Br)s2)cc1
InChIInChI=1S/C18H13BrClN3OS/c1-11-6-8-13(9-7-11)21-16(24)18-23-22-17(25-18)15(20)10-12-4-2-3-5-14(12)19/h2-10H,1H3,(H,21,24)/b15-10-
InChIKeyJRGQINLHPNCACL-GDNBJRDFSA-N
XLogP5.60
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.75
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 33484728
5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 33485281
5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 33484880
5-[(Z)-2-(5-bromo-2-fluorophenyl)-1-chloroethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 24632983
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-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 24662360
5-[(Z)-1-chloro-2-(3,4-difluorophenyl)ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 33477936
5-[(Z)-1-chloro-2-(3-methoxyphenyl)ethenyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 18272540
5-[2-(1-benzothiophen-3-yl)-1-chloroethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 71898410
5-[(Z)-2-(1-benzothiophen-3-yl)-1-chloroethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 75362414
5-[(Z)-1-chloro-2-(3-cyanophenyl)ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 33479127
5-[(Z)-1-chloro-2-[4-(difluoromethoxy)phenyl]ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 24632938

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-(2-bromophenyl)-1-chloroethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(Z)-2-(2-bromophenyl)-1-chloroethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46583733) is 5-[(Z)-2-(2-bromophenyl)-1-chloroethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(Z)-2-(2-bromophenyl)-1-chloroethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(Z)-2-(2-bromophenyl)-1-chloroethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=O)c2nnc(/C(Cl)=C/c3ccccc3Br)s2)cc1.
What is the InChIKey of 5-[(Z)-2-(2-bromophenyl)-1-chloroethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is JRGQINLHPNCACL-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H13BrClN3OS/c1-11-6-8-13(9-7-11)21-16(24)18-23-22-17(25-18)15(20)10-12-4-2-3-5-14(12)19/h2-10H,1H3,(H,21,24)/b15-10-.
What are the key properties of 5-[(Z)-2-(2-bromophenyl)-1-chloroethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[(Z)-2-(2-bromophenyl)-1-chloroethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 434.75 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-(2-bromophenyl)-1-chloroethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46583733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).