N-benzyl-5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide

C19H15ClN4O3S — CID 24561794

IUPACN-benzyl-5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(/C=C(\Cl)c2nnc(C(=O)NCc3ccccc3)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H15ClN4O3S/c1-12-7-8-14(10-16(12)24(26)27)9-15(20)18-22-23-19(28-18)17(25)21-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,21,25)/b15-9-
InChIKeyCHQKCAJNHSJMQS-DHDCSXOGSA-N
MW414.87 g/mol
LogP4.42
Rot. Bonds6

About N-benzyl-5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide

N-benzyl-5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 24561794) has the molecular formula C19H15ClN4O3S and a molecular weight of 414.87 g/mol. Its IUPAC name is N-benzyl-5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID24561794
Molecular FormulaC19H15ClN4O3S
Molecular Weight414.87 g/mol
Exact Mass414.06
IUPAC NameN-benzyl-5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(/C=C(\Cl)c2nnc(C(=O)NCc3ccccc3)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H15ClN4O3S/c1-12-7-8-14(10-16(12)24(26)27)9-15(20)18-22-23-19(28-18)17(25)21-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,21,25)/b15-9-
InChIKeyCHQKCAJNHSJMQS-DHDCSXOGSA-N
XLogP4.42
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-5-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
CID 24533884
5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 24561813
N-benzyl-5-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
CID 24533898
5-[(Z)-1-chloro-2-(3-chlorophenyl)ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46568824
(Z)-N-benzyl-2-cyano-3-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 124656977
5-[(Z)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 35497358
5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 35497357
5-[(Z)-1-chloro-2-(2-chlorophenyl)ethenyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46583754
5-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46568796
5-[(Z)-1-chloro-2-[4-(difluoromethoxy)phenyl]ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46568820
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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-benzyl-5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide (CID 24561794) is N-benzyl-5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-benzyl-5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-benzyl-5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(/C=C(\Cl)c2nnc(C(=O)NCc3ccccc3)s2)cc1[N+](=O)[O-].
What is the InChIKey of N-benzyl-5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is CHQKCAJNHSJMQS-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H15ClN4O3S/c1-12-7-8-14(10-16(12)24(26)27)9-15(20)18-22-23-19(28-18)17(25)21-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,21,25)/b15-9-.
What are the key properties of N-benzyl-5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide?
N-benzyl-5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 414.87 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 24561794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).