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

C18H13ClFN3OS — CID 24533890

IUPACN-benzyl-5-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccccc1)c1nnc(/C(Cl)=C/c2cccc(F)c2)s1
InChIInChI=1S/C18H13ClFN3OS/c19-15(10-13-7-4-8-14(20)9-13)17-22-23-18(25-17)16(24)21-11-12-5-2-1-3-6-12/h1-10H,11H2,(H,21,24)/b15-10-
InChIKeyXUCQVXOQPJYQDS-GDNBJRDFSA-N
MW373.84 g/mol
LogP4.34
Rot. Bonds5

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

N-benzyl-5-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 24533890) 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-(3-fluorophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID24533890
Molecular FormulaC18H13ClFN3OS
Molecular Weight373.84 g/mol
Exact Mass373.05
IUPAC NameN-benzyl-5-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccccc1)c1nnc(/C(Cl)=C/c2cccc(F)c2)s1
InChIInChI=1S/C18H13ClFN3OS/c19-15(10-13-7-4-8-14(20)9-13)17-22-23-18(25-17)16(24)21-11-12-5-2-1-3-6-12/h1-10H,11H2,(H,21,24)/b15-10-
InChIKeyXUCQVXOQPJYQDS-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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-benzyl-5-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide (CID 24533890) is N-benzyl-5-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-benzyl-5-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-benzyl-5-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1ccccc1)c1nnc(/C(Cl)=C/c2cccc(F)c2)s1.
What is the InChIKey of N-benzyl-5-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is XUCQVXOQPJYQDS-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H13ClFN3OS/c19-15(10-13-7-4-8-14(20)9-13)17-22-23-18(25-17)16(24)21-11-12-5-2-1-3-6-12/h1-10H,11H2,(H,21,24)/b15-10-.
What are the key properties of N-benzyl-5-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide?
N-benzyl-5-[(Z)-1-chloro-2-(3-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-(3-fluorophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 24533890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).