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

C20H18ClN3O3S — CID 24533884

IUPACN-benzyl-5-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(/C=C(\Cl)c2nnc(C(=O)NCc3ccccc3)s2)cc1OC
InChIInChI=1S/C20H18ClN3O3S/c1-26-16-9-8-14(11-17(16)27-2)10-15(21)19-23-24-20(28-19)18(25)22-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,22,25)/b15-10-
InChIKeyZMHICRGFMUCORO-GDNBJRDFSA-N
MW415.90 g/mol
LogP4.22
Rot. Bonds7

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

N-benzyl-5-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 24533884) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is N-benzyl-5-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID24533884
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC NameN-benzyl-5-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(/C=C(\Cl)c2nnc(C(=O)NCc3ccccc3)s2)cc1OC
InChIInChI=1S/C20H18ClN3O3S/c1-26-16-9-8-14(11-17(16)27-2)10-15(21)19-23-24-20(28-19)18(25)22-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,22,25)/b15-10-
InChIKeyZMHICRGFMUCORO-GDNBJRDFSA-N
XLogP4.22
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-5-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
CID 24533898
N-benzyl-5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
CID 24561794
5-[(Z)-1-chloro-2-(3-chlorophenyl)ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46568824
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)-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-[(Z)-1-chloro-2-(2-chlorophenyl)ethenyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46583754
(E)-N-(benzylcarbamothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1380290
5-[(Z)-2-(1-benzothiophen-3-yl)-1-chloroethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 75362414
5-[2-(1-benzothiophen-3-yl)-1-chloroethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 71898410
N-benzyl-5-[(E)-1-chloro-2-(3,7-dimethyl-2,6-dioxopurin-8-yl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
CID 47073906

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-benzyl-5-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide (CID 24533884) is N-benzyl-5-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-benzyl-5-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-benzyl-5-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide is COc1ccc(/C=C(\Cl)c2nnc(C(=O)NCc3ccccc3)s2)cc1OC.
What is the InChIKey of N-benzyl-5-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is ZMHICRGFMUCORO-GDNBJRDFSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c1-26-16-9-8-14(11-17(16)27-2)10-15(21)19-23-24-20(28-19)18(25)22-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,22,25)/b15-10-.
What are the key properties of N-benzyl-5-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide?
N-benzyl-5-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 415.90 g/mol, XLogP of 4.22, 7 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-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 24533884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).