2-[5-[2-(4-bromo-5-methylthiophen-2-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid

C14H10BrNO2S3 — CID 102842084

IUPAC2-[5-[2-(4-bromo-5-methylthiophen-2-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid
SMILESCc1sc(-c2nc(-c3ccc(CC(=O)O)s3)cs2)cc1Br
InChIInChI=1S/C14H10BrNO2S3/c1-7-9(15)5-12(20-7)14-16-10(6-19-14)11-3-2-8(21-11)4-13(17)18/h2-3,5-6H,4H2,1H3,(H,17,18)
InChIKeyWMGIYPQZMRYCTK-UHFFFAOYSA-N
MW400.34 g/mol
LogP5.30
Rot. Bonds4

About 2-[5-[2-(4-bromo-5-methylthiophen-2-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid

2-[5-[2-(4-bromo-5-methylthiophen-2-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid (PubChem CID 102842084) has the molecular formula C14H10BrNO2S3 and a molecular weight of 400.34 g/mol. Its IUPAC name is 2-[5-[2-(4-bromo-5-methylthiophen-2-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(4-bromo-5-methylthiophen-2-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid
PubChem CID102842084
Molecular FormulaC14H10BrNO2S3
Molecular Weight400.34 g/mol
Exact Mass398.91
IUPAC Name2-[5-[2-(4-bromo-5-methylthiophen-2-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid
SMILESCc1sc(-c2nc(-c3ccc(CC(=O)O)s3)cs2)cc1Br
InChIInChI=1S/C14H10BrNO2S3/c1-7-9(15)5-12(20-7)14-16-10(6-19-14)11-3-2-8(21-11)4-13(17)18/h2-3,5-6H,4H2,1H3,(H,17,18)
InChIKeyWMGIYPQZMRYCTK-UHFFFAOYSA-N
XLogP5.30
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.34
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-[2-(4-bromo-5-methylthiophen-2-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid with MolForge

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Related Compounds

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5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]furan-3-carboxylic acid
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3-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]benzoic acid
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2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 64662294
ethyl 2-(4-bromo-5-methylthiophen-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 102842068

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-bromo-5-methylthiophen-2-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-(4-bromo-5-methylthiophen-2-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid (CID 102842084) is 2-[5-[2-(4-bromo-5-methylthiophen-2-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-(4-bromo-5-methylthiophen-2-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-(4-bromo-5-methylthiophen-2-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid is Cc1sc(-c2nc(-c3ccc(CC(=O)O)s3)cs2)cc1Br.
What is the InChIKey of 2-[5-[2-(4-bromo-5-methylthiophen-2-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid?
The InChIKey is WMGIYPQZMRYCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO2S3/c1-7-9(15)5-12(20-7)14-16-10(6-19-14)11-3-2-8(21-11)4-13(17)18/h2-3,5-6H,4H2,1H3,(H,17,18).
What are the key properties of 2-[5-[2-(4-bromo-5-methylthiophen-2-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid?
2-[5-[2-(4-bromo-5-methylthiophen-2-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid has a molecular weight of 400.34 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4-bromo-5-methylthiophen-2-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 102842084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).