2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propanoic acid

C11H10BrNO2S2 — CID 116885499

IUPAC2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propanoic acid
SMILESCc1nc(-c2cc(Br)cs2)sc1C(C)C(=O)O
InChIInChI=1S/C11H10BrNO2S2/c1-5(11(14)15)9-6(2)13-10(17-9)8-3-7(12)4-16-8/h3-5H,1-2H3,(H,14,15)
InChIKeyVHLYUZRVVLHEEB-UHFFFAOYSA-N
MW332.24 g/mol
LogP4.13
Rot. Bonds3

About 2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propanoic acid

2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propanoic acid (PubChem CID 116885499) has the molecular formula C11H10BrNO2S2 and a molecular weight of 332.24 g/mol. Its IUPAC name is 2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propanoic acid
PubChem CID116885499
Molecular FormulaC11H10BrNO2S2
Molecular Weight332.24 g/mol
Exact Mass330.93
IUPAC Name2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propanoic acid
SMILESCc1nc(-c2cc(Br)cs2)sc1C(C)C(=O)O
InChIInChI=1S/C11H10BrNO2S2/c1-5(11(14)15)9-6(2)13-10(17-9)8-3-7(12)4-16-8/h3-5H,1-2H3,(H,14,15)
InChIKeyVHLYUZRVVLHEEB-UHFFFAOYSA-N
XLogP4.13
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propan-1-amine
CID 116884597
2-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 116885504
1-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 47302510
2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 64662294
2-(4-bromothiophen-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114359852
2-(4-bromothiophen-2-yl)-5-chloro-4-methyl-1,3-thiazole
CID 116888006
3-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-methylpropan-1-amine
CID 116884831
ethyl 2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 116887456
[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]methanethiol
CID 116885720
3-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]butanoic acid
CID 116889231
2-(4-bromothiophen-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114360066
3-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid
CID 119236509

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propanoic acid (CID 116885499) is 2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propanoic acid is Cc1nc(-c2cc(Br)cs2)sc1C(C)C(=O)O.
What is the InChIKey of 2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is VHLYUZRVVLHEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2S2/c1-5(11(14)15)9-6(2)13-10(17-9)8-3-7(12)4-16-8/h3-5H,1-2H3,(H,14,15).
What are the key properties of 2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propanoic acid?
2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 332.24 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 116885499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).