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

C18H13ClFN3OS — CID 24533883

IUPACN-benzyl-5-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccccc1)c1nnc(/C(Cl)=C/c2ccc(F)cc2)s1
InChIInChI=1S/C18H13ClFN3OS/c19-15(10-12-6-8-14(20)9-7-12)17-22-23-18(25-17)16(24)21-11-13-4-2-1-3-5-13/h1-10H,11H2,(H,21,24)/b15-10-
InChIKeyKYQBIMCORRBIQL-GDNBJRDFSA-N
MW373.84 g/mol
LogP4.34
Rot. Bonds5

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

N-benzyl-5-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 24533883) has the molecular formula C18H13ClFN3OS and a molecular weight of 373.84 g/mol. Its IUPAC name is N-benzyl-5-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID24533883
Molecular FormulaC18H13ClFN3OS
Molecular Weight373.84 g/mol
Exact Mass373.05
IUPAC NameN-benzyl-5-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccccc1)c1nnc(/C(Cl)=C/c2ccc(F)cc2)s1
InChIInChI=1S/C18H13ClFN3OS/c19-15(10-12-6-8-14(20)9-7-12)17-22-23-18(25-17)16(24)21-11-13-4-2-1-3-5-13/h1-10H,11H2,(H,21,24)/b15-10-
InChIKeyKYQBIMCORRBIQL-GDNBJRDFSA-N
XLogP4.34
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-5-(chloromethyl)-1,3,4-thiadiazole-2-carboxamide
CID 8893253
5-(chloromethyl)-N-((4-methylphenyl)methyl)-1,3,4-thiadiazole-2-carboxamide
CID 28818910
N-[(4-fluorophenyl)methyl]-5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazole-2-carboxamide
CID 34090083
N-[(1S)-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 57056599
5-(4-fluorophenyl)-N-[(1R)-1-phenylethyl]-1,3,4-thiadiazole-2-carboxamide
CID 57083975
5-(2,6-difluorophenyl)-N-[(1S)-1-phenylethyl]-1,3,4-thiadiazole-2-carboxamide
CID 57184852
5-(2-fluorophenyl)-N-[(1S)-1-phenylethyl]-1,3,4-thiadiazole-2-carboxamide
CID 57237173
5-(2,4-difluorophenyl)-N-[(1S)-1-phenylethyl]-1,3,4-thiadiazole-2-carboxamide
CID 57243430
5-(2-fluorophenyl)-N-(1-phenylethyl)-1,3,4-thiadiazole-2-carboxamide
CID 76497203
5-(2,4-difluorophenyl)-N-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 169172889
N-benzyl-5-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3,4-thiadiazole-2-carboxamide
CID 16294810
N-benzyl-5-[(Z)-1-chloro-2-(2-fluorophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
CID 18266766

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-benzyl-5-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide (CID 24533883) is N-benzyl-5-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-benzyl-5-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-benzyl-5-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1ccccc1)c1nnc(/C(Cl)=C/c2ccc(F)cc2)s1.
What is the InChIKey of N-benzyl-5-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is KYQBIMCORRBIQL-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H13ClFN3OS/c19-15(10-12-6-8-14(20)9-7-12)17-22-23-18(25-17)16(24)21-11-13-4-2-1-3-5-13/h1-10H,11H2,(H,21,24)/b15-10-.
What are the key properties of N-benzyl-5-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide?
N-benzyl-5-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 373.84 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 24533883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).