3-(3-methylthiophen-2-yl)-5-propan-2-yl-1,2-oxazole-4-carboxylic acid

C12H13NO3S — CID 165449768

IUPAC3-(3-methylthiophen-2-yl)-5-propan-2-yl-1,2-oxazole-4-carboxylic acid
SMILESCc1ccsc1-c1noc(C(C)C)c1C(=O)O
InChIInChI=1S/C12H13NO3S/c1-6(2)10-8(12(14)15)9(13-16-10)11-7(3)4-5-17-11/h4-6H,1-3H3,(H,14,15)
InChIKeyYBUZRWKOVYEGFD-UHFFFAOYSA-N
MW251.31 g/mol
LogP3.53
Rot. Bonds3

About 3-(3-methylthiophen-2-yl)-5-propan-2-yl-1,2-oxazole-4-carboxylic acid

3-(3-methylthiophen-2-yl)-5-propan-2-yl-1,2-oxazole-4-carboxylic acid (PubChem CID 165449768) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-(3-methylthiophen-2-yl)-5-propan-2-yl-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylthiophen-2-yl)-5-propan-2-yl-1,2-oxazole-4-carboxylic acid
PubChem CID165449768
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name3-(3-methylthiophen-2-yl)-5-propan-2-yl-1,2-oxazole-4-carboxylic acid
SMILESCc1ccsc1-c1noc(C(C)C)c1C(=O)O
InChIInChI=1S/C12H13NO3S/c1-6(2)10-8(12(14)15)9(13-16-10)11-7(3)4-5-17-11/h4-6H,1-3H3,(H,14,15)
InChIKeyYBUZRWKOVYEGFD-UHFFFAOYSA-N
XLogP3.53
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-chlorothiophen-2-yl)-5-propan-2-yl-1,2-oxazole-4-carboxylic acid
CID 165454708
3-(1H-imidazol-5-yl)-5-propan-2-yl-1,2-oxazole-4-carboxylic acid
CID 165454713
3-(1-methyltriazol-4-yl)-5-propan-2-yl-1,2-oxazole-4-carboxylic acid
CID 165454716
3-phenyl-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride
CID 21317239
5-(1-hydroxyethyl)-3-phenyl-1,2-oxazole-4-carboxylic acid
CID 162957038
3-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11483040
3-(4-fluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazole-4-carboxylic acid
CID 124878175
3-(4-chlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride
CID 139632562
5-(3-methylthiophen-2-yl)pyridine-3-carboxylic acid
CID 53445774
4-methyl-2-(3-methylthiophen-2-yl)pyrimidine-5-carboxylic acid
CID 165448478
5-(3-methylthiophen-2-yl)-1,2-oxazol-3-amine
CID 66199204
4-(2-bromophenyl)-3-(3-methylthiophen-2-yl)-1,2-oxazol-5-amine
CID 62829472

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylthiophen-2-yl)-5-propan-2-yl-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-(3-methylthiophen-2-yl)-5-propan-2-yl-1,2-oxazole-4-carboxylic acid (CID 165449768) is 3-(3-methylthiophen-2-yl)-5-propan-2-yl-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-(3-methylthiophen-2-yl)-5-propan-2-yl-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-(3-methylthiophen-2-yl)-5-propan-2-yl-1,2-oxazole-4-carboxylic acid is Cc1ccsc1-c1noc(C(C)C)c1C(=O)O.
What is the InChIKey of 3-(3-methylthiophen-2-yl)-5-propan-2-yl-1,2-oxazole-4-carboxylic acid?
The InChIKey is YBUZRWKOVYEGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-6(2)10-8(12(14)15)9(13-16-10)11-7(3)4-5-17-11/h4-6H,1-3H3,(H,14,15).
What are the key properties of 3-(3-methylthiophen-2-yl)-5-propan-2-yl-1,2-oxazole-4-carboxylic acid?
3-(3-methylthiophen-2-yl)-5-propan-2-yl-1,2-oxazole-4-carboxylic acid has a molecular weight of 251.31 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylthiophen-2-yl)-5-propan-2-yl-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 165449768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).