2-(2-bromo-3,4-difluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

C14H10BrF2NO2S — CID 107537454

IUPAC2-(2-bromo-3,4-difluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
SMILESO=C(O)C1CCCc2sc(-c3ccc(F)c(F)c3Br)nc21
InChIInChI=1S/C14H10BrF2NO2S/c15-10-6(4-5-8(16)11(10)17)13-18-12-7(14(19)20)2-1-3-9(12)21-13/h4-5,7H,1-3H2,(H,19,20)
InChIKeyJTJCFMGAGIXAPE-UHFFFAOYSA-N
MW374.21 g/mol
LogP4.36
Rot. Bonds2

About 2-(2-bromo-3,4-difluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

2-(2-bromo-3,4-difluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid (PubChem CID 107537454) has the molecular formula C14H10BrF2NO2S and a molecular weight of 374.21 g/mol. Its IUPAC name is 2-(2-bromo-3,4-difluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-bromo-3,4-difluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
PubChem CID107537454
Molecular FormulaC14H10BrF2NO2S
Molecular Weight374.21 g/mol
Exact Mass372.96
IUPAC Name2-(2-bromo-3,4-difluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
SMILESO=C(O)C1CCCc2sc(-c3ccc(F)c(F)c3Br)nc21
InChIInChI=1S/C14H10BrF2NO2S/c15-10-6(4-5-8(16)11(10)17)13-18-12-7(14(19)20)2-1-3-9(12)21-13/h4-5,7H,1-3H2,(H,19,20)
InChIKeyJTJCFMGAGIXAPE-UHFFFAOYSA-N
XLogP4.36
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.21
LogP ≤ 54.36
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-(2,3,4-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
CID 107935405
2-(2-bromo-3,4-difluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 107539603
2-(4-chloro-2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 106819031
2-(4-fluoro-2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
CID 113395638
2-(5-fluoro-2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
CID 113395624
(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 96621503
2-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
CID 113395559
2-(4-bromo-3,5-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
CID 114329436
2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid;hydrochloride
CID 119041795
2-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 82672852
ethyl 2-(4-bromo-2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
CID 114905332
2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxylic acid
CID 84679162

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3,4-difluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The IUPAC name of 2-(2-bromo-3,4-difluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid (CID 107537454) is 2-(2-bromo-3,4-difluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid.
What is the SMILES notation for 2-(2-bromo-3,4-difluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The canonical SMILES for 2-(2-bromo-3,4-difluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid is O=C(O)C1CCCc2sc(-c3ccc(F)c(F)c3Br)nc21.
What is the InChIKey of 2-(2-bromo-3,4-difluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The InChIKey is JTJCFMGAGIXAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2NO2S/c15-10-6(4-5-8(16)11(10)17)13-18-12-7(14(19)20)2-1-3-9(12)21-13/h4-5,7H,1-3H2,(H,19,20).
What are the key properties of 2-(2-bromo-3,4-difluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
2-(2-bromo-3,4-difluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid has a molecular weight of 374.21 g/mol, XLogP of 4.36, 2 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)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid is sourced from PubChem (CID 107537454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).