2-(4-chlorophenyl)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide

C24H14ClF2N3OS2 — CID 2378725

IUPAC2-(4-chlorophenyl)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide
SMILESO=C(Nc1nc2ccc(SC(F)F)cc2s1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C24H14ClF2N3OS2/c25-14-7-5-13(6-8-14)20-12-17(16-3-1-2-4-18(16)28-20)22(31)30-24-29-19-10-9-15(32-23(26)27)11-21(19)33-24/h1-12,23H,(H,29,30,31)
InChIKeyMCPFUELKINTCDG-UHFFFAOYSA-N
MW497.98 g/mol
LogP7.73
Rot. Bonds5

About 2-(4-chlorophenyl)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide

2-(4-chlorophenyl)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide (PubChem CID 2378725) has the molecular formula C24H14ClF2N3OS2 and a molecular weight of 497.98 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide
PubChem CID2378725
Molecular FormulaC24H14ClF2N3OS2
Molecular Weight497.98 g/mol
Exact Mass497.02
IUPAC Name2-(4-chlorophenyl)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide
SMILESO=C(Nc1nc2ccc(SC(F)F)cc2s1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C24H14ClF2N3OS2/c25-14-7-5-13(6-8-14)20-12-17(16-3-1-2-4-18(16)28-20)22(31)30-24-29-19-10-9-15(32-23(26)27)11-21(19)33-24/h1-12,23H,(H,29,30,31)
InChIKeyMCPFUELKINTCDG-UHFFFAOYSA-N
XLogP7.73
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.98
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide
CID 4181016
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylquinoline-4-carboxamide
CID 3252476
5-chloro-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide
CID 5038841
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide
CID 4167956
N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(trifluoromethyl)benzamide
CID 2381318
2-(4-chlorophenyl)-N-(4-phenyl-1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 2163412
2-(2,4-dichlorophenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
CID 5176488
N-(4-chlorophenyl)-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 3131336
2-(4-methylphenyl)-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
CID 2388075
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)quinoline-4-carboxamide
CID 4155578
4-bromo-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]benzamide
CID 2398712
2-(4-chlorophenyl)-N-(2,4-difluorophenyl)quinoline-4-carboxamide
CID 2165659

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide (CID 2378725) is 2-(4-chlorophenyl)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide is O=C(Nc1nc2ccc(SC(F)F)cc2s1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12.
What is the InChIKey of 2-(4-chlorophenyl)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide?
The InChIKey is MCPFUELKINTCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF2N3OS2/c25-14-7-5-13(6-8-14)20-12-17(16-3-1-2-4-18(16)28-20)22(31)30-24-29-19-10-9-15(32-23(26)27)11-21(19)33-24/h1-12,23H,(H,29,30,31).
What are the key properties of 2-(4-chlorophenyl)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide?
2-(4-chlorophenyl)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide has a molecular weight of 497.98 g/mol, XLogP of 7.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 2378725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).