N-(4-bromophenyl)-4-(4-fluorophenyl)-5-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide

C23H16BrFN2O3S2 — CID 22912345

IUPACN-(4-bromophenyl)-4-(4-fluorophenyl)-5-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide
SMILESCS(=O)(=O)c1ccccc1-c1sc(C(=O)Nc2ccc(Br)cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C23H16BrFN2O3S2/c1-32(29,30)19-5-3-2-4-18(19)21-20(14-6-10-16(25)11-7-14)27-23(31-21)22(28)26-17-12-8-15(24)9-13-17/h2-13H,1H3,(H,26,28)
InChIKeyAVFBBNZCLSHDNR-UHFFFAOYSA-N
MW531.43 g/mol
LogP6.03
Rot. Bonds5

About N-(4-bromophenyl)-4-(4-fluorophenyl)-5-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide

N-(4-bromophenyl)-4-(4-fluorophenyl)-5-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide (PubChem CID 22912345) has the molecular formula C23H16BrFN2O3S2 and a molecular weight of 531.43 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-(4-fluorophenyl)-5-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-(4-fluorophenyl)-5-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide
PubChem CID22912345
Molecular FormulaC23H16BrFN2O3S2
Molecular Weight531.43 g/mol
Exact Mass529.98
IUPAC NameN-(4-bromophenyl)-4-(4-fluorophenyl)-5-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide
SMILESCS(=O)(=O)c1ccccc1-c1sc(C(=O)Nc2ccc(Br)cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C23H16BrFN2O3S2/c1-32(29,30)19-5-3-2-4-18(19)21-20(14-6-10-16(25)11-7-14)27-23(31-21)22(28)26-17-12-8-15(24)9-13-17/h2-13H,1H3,(H,26,28)
InChIKeyAVFBBNZCLSHDNR-UHFFFAOYSA-N
XLogP6.03
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.43
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromophenyl)-5-(4-fluorophenyl)-4-methylsulfonyl-1,3-thiazole-2-carboxamide
CID 22912053
N-(3-fluorophenyl)-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide
CID 22911940
4-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-5-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide
CID 22911720
4-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-5-(2-methylsulfonylphenyl)-1,3-thiazole
CID 22912129
4-(4-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-5-(2-methylsulfonylphenyl)-1,3-thiazole
CID 22912114
4-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-(2-methylsulfonylphenyl)-1,3-thiazole
CID 22911817
4-chloro-N-[5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide
CID 22912237
(3-chlorophenyl)-[5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazol-2-yl]methanone
CID 22911965
4-(4-fluorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-(2-methylsulfonylphenyl)-1,3-thiazole
CID 22912370
2-[(2-chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(2-methylsulfonylphenyl)-1,3-thiazole
CID 22911777
(3-bromophenyl)-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methanone
CID 70204829
2-(difluoromethyl)-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole
CID 22912319

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-(4-fluorophenyl)-5-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-(4-bromophenyl)-4-(4-fluorophenyl)-5-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide (CID 22912345) is N-(4-bromophenyl)-4-(4-fluorophenyl)-5-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-4-(4-fluorophenyl)-5-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-4-(4-fluorophenyl)-5-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide is CS(=O)(=O)c1ccccc1-c1sc(C(=O)Nc2ccc(Br)cc2)nc1-c1ccc(F)cc1.
What is the InChIKey of N-(4-bromophenyl)-4-(4-fluorophenyl)-5-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide?
The InChIKey is AVFBBNZCLSHDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrFN2O3S2/c1-32(29,30)19-5-3-2-4-18(19)21-20(14-6-10-16(25)11-7-14)27-23(31-21)22(28)26-17-12-8-15(24)9-13-17/h2-13H,1H3,(H,26,28).
What are the key properties of N-(4-bromophenyl)-4-(4-fluorophenyl)-5-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide?
N-(4-bromophenyl)-4-(4-fluorophenyl)-5-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide has a molecular weight of 531.43 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-(4-fluorophenyl)-5-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 22912345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).