5-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid

C14H7BrFNO2S2 — CID 114884542

IUPAC5-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(-c2csc(-c3c(F)cccc3Br)n2)c1
InChIInChI=1S/C14H7BrFNO2S2/c15-8-2-1-3-9(16)12(8)13-17-10(6-21-13)11-4-7(5-20-11)14(18)19/h1-6H,(H,18,19)
InChIKeyTWLCXFGBVTZUSC-UHFFFAOYSA-N
MW384.25 g/mol
LogP5.14
Rot. Bonds3

About 5-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid

5-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid (PubChem CID 114884542) has the molecular formula C14H7BrFNO2S2 and a molecular weight of 384.25 g/mol. Its IUPAC name is 5-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
PubChem CID114884542
Molecular FormulaC14H7BrFNO2S2
Molecular Weight384.25 g/mol
Exact Mass382.91
IUPAC Name5-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(-c2csc(-c3c(F)cccc3Br)n2)c1
InChIInChI=1S/C14H7BrFNO2S2/c15-8-2-1-3-9(16)12(8)13-17-10(6-21-13)11-4-7(5-20-11)14(18)19/h1-6H,(H,18,19)
InChIKeyTWLCXFGBVTZUSC-UHFFFAOYSA-N
XLogP5.14
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.25
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 63355771
5-[2-(2,3-dichlorophenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 63549537
2-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]aniline
CID 114887574
5-(2-bromophenyl)thiophene-3-carboxylic acid
CID 115503539
5-[2-(3-chloro-4-methylphenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 106817928
5-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]furan-3-carboxylic acid
CID 63356026
1-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]-2-chloroethanone
CID 114884533
ethyl 2-(2-bromo-6-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 114884535
5-[2-(3-chloro-4-hydroxyphenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 135975584
5-[2-(3-ethyl-2-pyridinyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 82732281
5-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 63355599
3-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]benzoic acid
CID 63540780

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid (CID 114884542) is 5-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid is O=C(O)c1csc(-c2csc(-c3c(F)cccc3Br)n2)c1.
What is the InChIKey of 5-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
The InChIKey is TWLCXFGBVTZUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrFNO2S2/c15-8-2-1-3-9(16)12(8)13-17-10(6-21-13)11-4-7(5-20-11)14(18)19/h1-6H,(H,18,19).
What are the key properties of 5-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
5-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid has a molecular weight of 384.25 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid is sourced from PubChem (CID 114884542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).