5-[2-(4-bromophenyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazol-1-ium-1-carboxamide

C18H14BrF2N2OS+ — CID 162541987

IUPAC5-[2-(4-bromophenyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazol-1-ium-1-carboxamide
SMILESCc1nc(C(F)F)c(-c2ccccc2-c2ccc(Br)cc2)[s+]1C(N)=O
InChIInChI=1S/C18H13BrF2N2OS/c1-10-23-15(17(20)21)16(25(10)18(22)24)14-5-3-2-4-13(14)11-6-8-12(19)9-7-11/h2-9,17H,1H3,(H-,22,24)/p+1
InChIKeyPZCOWJNLDWJCOD-UHFFFAOYSA-O
MW424.29 g/mol
LogP6.10
Rot. Bonds4

About 5-[2-(4-bromophenyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazol-1-ium-1-carboxamide

5-[2-(4-bromophenyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazol-1-ium-1-carboxamide (PubChem CID 162541987) has the molecular formula C18H14BrF2N2OS+ and a molecular weight of 424.29 g/mol. Its IUPAC name is 5-[2-(4-bromophenyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazol-1-ium-1-carboxamide.

Molecular Properties

Compound Name5-[2-(4-bromophenyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazol-1-ium-1-carboxamide
PubChem CID162541987
Molecular FormulaC18H14BrF2N2OS+
Molecular Weight424.29 g/mol
Exact Mass423.00
IUPAC Name5-[2-(4-bromophenyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazol-1-ium-1-carboxamide
SMILESCc1nc(C(F)F)c(-c2ccccc2-c2ccc(Br)cc2)[s+]1C(N)=O
InChIInChI=1S/C18H13BrF2N2OS/c1-10-23-15(17(20)21)16(25(10)18(22)24)14-5-3-2-4-13(14)11-6-8-12(19)9-7-11/h2-9,17H,1H3,(H-,22,24)/p+1
InChIKeyPZCOWJNLDWJCOD-UHFFFAOYSA-O
XLogP6.10
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.29
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)benzamide
CID 15982087
1-chloro-2-fluoro-4-phenylbenzene;4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 159022323
N-(2-bromo-6-phenylphenyl)-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 142763515
3-(difluoromethyl)-1-methyl-5-[2-(4-prop-1-ynylphenyl)phenyl]pyrazole-4-carboxamide
CID 66728277
bis[3-(4-bromophenyl)-2-pyridinyl]methanone
CID 21116328
4-(4-bromophenyl)quinoline-2-carboxamide
CID 71566349
bis[2-(4-bromophenyl)-4-methylnaphthalen-1-yl]methanone
CID 151483377
N-acetyl-N-[2-(4-bromophenyl)phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 59179755
1-bromo-4-(2-chlorophenyl)benzene
CID 12939408
1-bromo-4-methylbenzene;but-3-en-2-one;1-methyl-2-(4-methylphenyl)benzene
CID 177034699
2-[2-(4-bromophenyl)phenyl]naphthalene
CID 134433047
(4-bromophenyl)-[2-(4-bromophenyl)phenyl]methanone
CID 141419819

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-bromophenyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazol-1-ium-1-carboxamide?
The IUPAC name of 5-[2-(4-bromophenyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazol-1-ium-1-carboxamide (CID 162541987) is 5-[2-(4-bromophenyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazol-1-ium-1-carboxamide.
What is the SMILES notation for 5-[2-(4-bromophenyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazol-1-ium-1-carboxamide?
The canonical SMILES for 5-[2-(4-bromophenyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazol-1-ium-1-carboxamide is Cc1nc(C(F)F)c(-c2ccccc2-c2ccc(Br)cc2)[s+]1C(N)=O.
What is the InChIKey of 5-[2-(4-bromophenyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazol-1-ium-1-carboxamide?
The InChIKey is PZCOWJNLDWJCOD-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H13BrF2N2OS/c1-10-23-15(17(20)21)16(25(10)18(22)24)14-5-3-2-4-13(14)11-6-8-12(19)9-7-11/h2-9,17H,1H3,(H-,22,24)/p+1.
What are the key properties of 5-[2-(4-bromophenyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazol-1-ium-1-carboxamide?
5-[2-(4-bromophenyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazol-1-ium-1-carboxamide has a molecular weight of 424.29 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-bromophenyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazol-1-ium-1-carboxamide is sourced from PubChem (CID 162541987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).