2-(thian-2-ylmethyl)-1,3-oxazole-4-carboxylic acid

C10H13NO3S — CID 115083332

IUPAC2-(thian-2-ylmethyl)-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(CC2CCCCS2)n1
InChIInChI=1S/C10H13NO3S/c12-10(13)8-6-14-9(11-8)5-7-3-1-2-4-15-7/h6-7H,1-5H2,(H,12,13)
InChIKeyJBVVFZPHPIFDFA-UHFFFAOYSA-N
MW227.28 g/mol
LogP2.20
Rot. Bonds3

About 2-(thian-2-ylmethyl)-1,3-oxazole-4-carboxylic acid

2-(thian-2-ylmethyl)-1,3-oxazole-4-carboxylic acid (PubChem CID 115083332) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-(thian-2-ylmethyl)-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(thian-2-ylmethyl)-1,3-oxazole-4-carboxylic acid
PubChem CID115083332
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name2-(thian-2-ylmethyl)-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(CC2CCCCS2)n1
InChIInChI=1S/C10H13NO3S/c12-10(13)8-6-14-9(11-8)5-7-3-1-2-4-15-7/h6-7H,1-5H2,(H,12,13)
InChIKeyJBVVFZPHPIFDFA-UHFFFAOYSA-N
XLogP2.20
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(thian-2-ylmethyl)-1,3-oxazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(cyclopentylmethyl)-1,3-oxazole-4-carboxylic acid
CID 62234263
[2-(thian-2-ylmethyl)-1,3-oxazol-4-yl]methanamine
CID 115083265
5-(thian-2-ylmethyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 115078441
2-(oxan-4-ylmethyl)-1,3-oxazole-4-carboxylic acid
CID 115082568
1-[2-(thiolan-2-ylmethyl)-1,3-oxazol-4-yl]ethanol
CID 115083037
2-(oxolan-3-ylmethyl)-1,3-oxazole-4-carboxylic acid
CID 115082408
2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazole-4-carboxylic acid
CID 115083491
3-[5-(thian-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115078455
N-methyl-1-[2-(thiolan-2-ylmethyl)-1,3-oxazol-4-yl]methanamine
CID 115083120
2-(piperidin-1-ylmethyl)-1,3-oxazole-4-carboxylic acid
CID 68621530
3-(thian-2-ylmethyl)imidazo[1,5-a]pyridine-6-carboxylic acid
CID 117140239
2-(thiolan-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 115090879

Frequently Asked Questions

What is the IUPAC name of 2-(thian-2-ylmethyl)-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-(thian-2-ylmethyl)-1,3-oxazole-4-carboxylic acid (CID 115083332) is 2-(thian-2-ylmethyl)-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-(thian-2-ylmethyl)-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-(thian-2-ylmethyl)-1,3-oxazole-4-carboxylic acid is O=C(O)c1coc(CC2CCCCS2)n1.
What is the InChIKey of 2-(thian-2-ylmethyl)-1,3-oxazole-4-carboxylic acid?
The InChIKey is JBVVFZPHPIFDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c12-10(13)8-6-14-9(11-8)5-7-3-1-2-4-15-7/h6-7H,1-5H2,(H,12,13).
What are the key properties of 2-(thian-2-ylmethyl)-1,3-oxazole-4-carboxylic acid?
2-(thian-2-ylmethyl)-1,3-oxazole-4-carboxylic acid has a molecular weight of 227.28 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-2-ylmethyl)-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 115083332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).