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

C12H13NO2S2 — CID 116969594

IUPAC2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]butanoic acid
SMILESCCC(Cc1nc(-c2cccs2)cs1)C(=O)O
InChIInChI=1S/C12H13NO2S2/c1-2-8(12(14)15)6-11-13-9(7-17-11)10-4-3-5-16-10/h3-5,7-8H,2,6H2,1H3,(H,14,15)
InChIKeyJDBQGIFYUGZADR-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.52
Rot. Bonds5

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

2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]butanoic acid (PubChem CID 116969594) has the molecular formula C12H13NO2S2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]butanoic acid
PubChem CID116969594
Molecular FormulaC12H13NO2S2
Molecular Weight267.37 g/mol
Exact Mass267.04
IUPAC Name2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]butanoic acid
SMILESCCC(Cc1nc(-c2cccs2)cs1)C(=O)O
InChIInChI=1S/C12H13NO2S2/c1-2-8(12(14)15)6-11-13-9(7-17-11)10-4-3-5-16-10/h3-5,7-8H,2,6H2,1H3,(H,14,15)
InChIKeyJDBQGIFYUGZADR-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

3-methyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanoic acid
CID 116968699
2-methyl-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)propan-1-ol
CID 82117281
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)methyl]butan-1-ol
CID 116969681
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]butanoic acid
CID 79817832
2-(4-thiophen-2-yl-1,3-thiazol-2-yl)acetamide
CID 9173961
3-[methyl-[2-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]propanoic acid
CID 82103529
2-[2-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethylamino]butan-1-ol
CID 82103012
ethyl 4-thiophen-2-yl-1,3-thiazole-2-carboxylate
CID 22009789
4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methoxy]benzoic acid
CID 20983584
2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methoxy]benzoic acid
CID 20983529
2-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanoic acid
CID 82118920

Frequently Asked Questions

What is the IUPAC name of 2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]butanoic acid?
The IUPAC name of 2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]butanoic acid (CID 116969594) is 2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]butanoic acid.
What is the SMILES notation for 2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]butanoic acid?
The canonical SMILES for 2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]butanoic acid is CCC(Cc1nc(-c2cccs2)cs1)C(=O)O.
What is the InChIKey of 2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]butanoic acid?
The InChIKey is JDBQGIFYUGZADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S2/c1-2-8(12(14)15)6-11-13-9(7-17-11)10-4-3-5-16-10/h3-5,7-8H,2,6H2,1H3,(H,14,15).
What are the key properties of 2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]butanoic acid?
2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]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 2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]butanoic acid is sourced from PubChem (CID 116969594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).