2-benzyl-1,3-thiazole-4-carboxylic acid;ethane

C13H15NO2S — CID 91419300

IUPAC2-benzyl-1,3-thiazole-4-carboxylic acid;ethane
SMILESCC.O=C(O)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C11H9NO2S.C2H6/c13-11(14)9-7-15-10(12-9)6-8-4-2-1-3-5-8;1-2/h1-5,7H,6H2,(H,13,14);1-2H3
InChIKeyFVHIDXQIQLITGR-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.46
Rot. Bonds3

About 2-benzyl-1,3-thiazole-4-carboxylic acid;ethane

2-benzyl-1,3-thiazole-4-carboxylic acid;ethane (PubChem CID 91419300) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-benzyl-1,3-thiazole-4-carboxylic acid;ethane.

Molecular Properties

Compound Name2-benzyl-1,3-thiazole-4-carboxylic acid;ethane
PubChem CID91419300
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name2-benzyl-1,3-thiazole-4-carboxylic acid;ethane
SMILESCC.O=C(O)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C11H9NO2S.C2H6/c13-11(14)9-7-15-10(12-9)6-8-4-2-1-3-5-8;1-2/h1-5,7H,6H2,(H,13,14);1-2H3
InChIKeyFVHIDXQIQLITGR-UHFFFAOYSA-N
XLogP3.46
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-N-ethyl-1,3-thiazole-4-carboxamide
CID 38018562
2-benzyl-N,N-bis(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 78863881
2-benzyl-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 38766578
2-[(3,4-dimethylphenyl)methyl]-1,3-thiazole-4-carboxylic acid
CID 62900341
2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 94722889
2-benzyl-4-methyl-1,3-thiazole;ethane
CID 91344843
(2-benzyl-1,3-thiazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 75403114
N-[(2S)-1-aminopropan-2-yl]-2-benzyl-1,3-thiazole-4-carboxamide
CID 120508270
1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone
CID 126766077
2-benzyl-N-methyl-N-(1-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 110437086
4-[(2-benzyl-1,3-thiazole-4-carbonyl)-methylamino]butanoic acid
CID 119173292
2-benzyl-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 110436454

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,3-thiazole-4-carboxylic acid;ethane?
The IUPAC name of 2-benzyl-1,3-thiazole-4-carboxylic acid;ethane (CID 91419300) is 2-benzyl-1,3-thiazole-4-carboxylic acid;ethane.
What is the SMILES notation for 2-benzyl-1,3-thiazole-4-carboxylic acid;ethane?
The canonical SMILES for 2-benzyl-1,3-thiazole-4-carboxylic acid;ethane is CC.O=C(O)c1csc(Cc2ccccc2)n1.
What is the InChIKey of 2-benzyl-1,3-thiazole-4-carboxylic acid;ethane?
The InChIKey is FVHIDXQIQLITGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S.C2H6/c13-11(14)9-7-15-10(12-9)6-8-4-2-1-3-5-8;1-2/h1-5,7H,6H2,(H,13,14);1-2H3.
What are the key properties of 2-benzyl-1,3-thiazole-4-carboxylic acid;ethane?
2-benzyl-1,3-thiazole-4-carboxylic acid;ethane has a molecular weight of 249.34 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,3-thiazole-4-carboxylic acid;ethane is sourced from PubChem (CID 91419300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).