2-(2-bromo-3,4-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid

C14H12BrF2NO2S — CID 107537468

IUPAC2-(2-bromo-3,4-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Cc1nc(-c2ccc(F)c(F)c2Br)sc1C(=O)O
InChIInChI=1S/C14H12BrF2NO2S/c1-6(2)5-9-12(14(19)20)21-13(18-9)7-3-4-8(16)11(17)10(7)15/h3-4,6H,5H2,1-2H3,(H,19,20)
InChIKeyLISBWDDJWFZEBN-UHFFFAOYSA-N
MW376.22 g/mol
LogP4.75
Rot. Bonds4

About 2-(2-bromo-3,4-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid

2-(2-bromo-3,4-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 107537468) has the molecular formula C14H12BrF2NO2S and a molecular weight of 376.22 g/mol. Its IUPAC name is 2-(2-bromo-3,4-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-bromo-3,4-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
PubChem CID107537468
Molecular FormulaC14H12BrF2NO2S
Molecular Weight376.22 g/mol
Exact Mass374.97
IUPAC Name2-(2-bromo-3,4-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Cc1nc(-c2ccc(F)c(F)c2Br)sc1C(=O)O
InChIInChI=1S/C14H12BrF2NO2S/c1-6(2)5-9-12(14(19)20)21-13(18-9)7-3-4-8(16)11(17)10(7)15/h3-4,6H,5H2,1-2H3,(H,19,20)
InChIKeyLISBWDDJWFZEBN-UHFFFAOYSA-N
XLogP4.75
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.22
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360286
2-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360505
2-(2-bromo-4-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360497
2-(4-fluoro-2-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360469
4-ethyl-2-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 107935411
4-(2-methylpropyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 107920330
2-(4-bromo-3-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360511
4-(2-methylpropyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid
CID 114360339
2-[4-(aminomethyl)phenyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114358886
4-(2-methylpropyl)-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
CID 82227048
2-[(2,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360466
2-(3,5-dibromo-2-pyridinyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360329

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3,4-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(2-bromo-3,4-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid (CID 107537468) is 2-(2-bromo-3,4-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-bromo-3,4-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(2-bromo-3,4-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid is CC(C)Cc1nc(-c2ccc(F)c(F)c2Br)sc1C(=O)O.
What is the InChIKey of 2-(2-bromo-3,4-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is LISBWDDJWFZEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2NO2S/c1-6(2)5-9-12(14(19)20)21-13(18-9)7-3-4-8(16)11(17)10(7)15/h3-4,6H,5H2,1-2H3,(H,19,20).
What are the key properties of 2-(2-bromo-3,4-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
2-(2-bromo-3,4-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 376.22 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3,4-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 107537468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).