3-methyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanoic acid

C12H13NO2S2 — CID 116968699

IUPAC3-methyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanoic acid
SMILESCC(CC(=O)O)Cc1nc(-c2cccs2)cs1
InChIInChI=1S/C12H13NO2S2/c1-8(6-12(14)15)5-11-13-9(7-17-11)10-3-2-4-16-10/h2-4,7-8H,5-6H2,1H3,(H,14,15)
InChIKeyQXNNEPHNDXTJPO-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.52
Rot. Bonds5

About 3-methyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanoic acid

3-methyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanoic acid (PubChem CID 116968699) has the molecular formula C12H13NO2S2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 3-methyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanoic acid
PubChem CID116968699
Molecular FormulaC12H13NO2S2
Molecular Weight267.37 g/mol
Exact Mass267.04
IUPAC Name3-methyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanoic acid
SMILESCC(CC(=O)O)Cc1nc(-c2cccs2)cs1
InChIInChI=1S/C12H13NO2S2/c1-8(6-12(14)15)5-11-13-9(7-17-11)10-3-2-4-16-10/h2-4,7-8H,5-6H2,1H3,(H,14,15)
InChIKeyQXNNEPHNDXTJPO-UHFFFAOYSA-N
XLogP3.52
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)propan-1-ol
CID 82117281
2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]butanoic acid
CID 116969594
3-methyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]butan-1-ol
CID 116969681
1-(4-thiophen-2-yl-1,3-thiazol-2-yl)propan-2-one
CID 116966409
3-[methyl-[2-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]propanoic acid
CID 82103529
3-methyl-N,N'-bis(4-thiophen-2-yl-1,3-thiazol-2-yl)hexanediamide
CID 112830370
2-(4-thiophen-2-yl-1,3-thiazol-2-yl)acetamide
CID 9173961
4-amino-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)pentanamide
CID 120558829
3-(2-thiophen-2-yl-1,3-thiazol-4-yl)butanoic acid
CID 116889223
N-propan-2-yl-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide
CID 30464372
3,3-diphenyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)propanamide
CID 4171293
4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methoxy]benzoic acid
CID 20983584

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanoic acid?
The IUPAC name of 3-methyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanoic acid (CID 116968699) is 3-methyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanoic acid.
What is the SMILES notation for 3-methyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanoic acid?
The canonical SMILES for 3-methyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanoic acid is CC(CC(=O)O)Cc1nc(-c2cccs2)cs1.
What is the InChIKey of 3-methyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanoic acid?
The InChIKey is QXNNEPHNDXTJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S2/c1-8(6-12(14)15)5-11-13-9(7-17-11)10-3-2-4-16-10/h2-4,7-8H,5-6H2,1H3,(H,14,15).
What are the key properties of 3-methyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanoic acid?
3-methyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanoic acid has a molecular weight of 267.37 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanoic acid is sourced from PubChem (CID 116968699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).