5-[(Z)-2-(5-bromo-2-fluorophenyl)-1-chloroethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

C17H10BrClFN3OS — CID 24632983

IUPAC5-[(Z)-2-(5-bromo-2-fluorophenyl)-1-chloroethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccccc1)c1nnc(/C(Cl)=C/c2cc(Br)ccc2F)s1
InChIInChI=1S/C17H10BrClFN3OS/c18-11-6-7-14(20)10(8-11)9-13(19)16-22-23-17(25-16)15(24)21-12-4-2-1-3-5-12/h1-9H,(H,21,24)/b13-9-
InChIKeyCVARGCSBVOAURH-LCYFTJDESA-N
MW438.71 g/mol
LogP5.43
Rot. Bonds4

About 5-[(Z)-2-(5-bromo-2-fluorophenyl)-1-chloroethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

5-[(Z)-2-(5-bromo-2-fluorophenyl)-1-chloroethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 24632983) has the molecular formula C17H10BrClFN3OS and a molecular weight of 438.71 g/mol. Its IUPAC name is 5-[(Z)-2-(5-bromo-2-fluorophenyl)-1-chloroethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(Z)-2-(5-bromo-2-fluorophenyl)-1-chloroethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID24632983
Molecular FormulaC17H10BrClFN3OS
Molecular Weight438.71 g/mol
Exact Mass436.94
IUPAC Name5-[(Z)-2-(5-bromo-2-fluorophenyl)-1-chloroethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccccc1)c1nnc(/C(Cl)=C/c2cc(Br)ccc2F)s1
InChIInChI=1S/C17H10BrClFN3OS/c18-11-6-7-14(20)10(8-11)9-13(19)16-22-23-17(25-16)15(24)21-12-4-2-1-3-5-12/h1-9H,(H,21,24)/b13-9-
InChIKeyCVARGCSBVOAURH-LCYFTJDESA-N
XLogP5.43
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.71
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(Z)-1-chloro-2-(3,4-difluorophenyl)ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 33477936
5-[(Z)-2-(2-bromophenyl)-1-chloroethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46583733
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-[4-(difluoromethoxy)phenyl]ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 24632938
5-[(Z)-1-chloro-2-(3-cyanophenyl)ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 33479127
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-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 33479075
5-[(Z)-1-chloro-2-(3-methoxyphenyl)ethenyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 18272540
5-[[(4-bromo-2-fluorophenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100155
5-[(Z)-1-chloro-2-[3-(trifluoromethyl)phenyl]ethenyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55545026
N-(4-bromophenyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide
CID 80625889
methyl 4-[(Z)-2-chloro-2-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]benzoate
CID 31760914

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-(5-bromo-2-fluorophenyl)-1-chloroethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(Z)-2-(5-bromo-2-fluorophenyl)-1-chloroethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (CID 24632983) is 5-[(Z)-2-(5-bromo-2-fluorophenyl)-1-chloroethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(Z)-2-(5-bromo-2-fluorophenyl)-1-chloroethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(Z)-2-(5-bromo-2-fluorophenyl)-1-chloroethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccccc1)c1nnc(/C(Cl)=C/c2cc(Br)ccc2F)s1.
What is the InChIKey of 5-[(Z)-2-(5-bromo-2-fluorophenyl)-1-chloroethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is CVARGCSBVOAURH-LCYFTJDESA-N. The full InChI is InChI=1S/C17H10BrClFN3OS/c18-11-6-7-14(20)10(8-11)9-13(19)16-22-23-17(25-16)15(24)21-12-4-2-1-3-5-12/h1-9H,(H,21,24)/b13-9-.
What are the key properties of 5-[(Z)-2-(5-bromo-2-fluorophenyl)-1-chloroethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
5-[(Z)-2-(5-bromo-2-fluorophenyl)-1-chloroethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 438.71 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-(5-bromo-2-fluorophenyl)-1-chloroethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 24632983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).