3-(5-chlorothiophen-2-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid

C9H8ClNO3S — CID 102725034

IUPAC3-(5-chlorothiophen-2-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCC1(C(=O)O)CC(c2ccc(Cl)s2)=NO1
InChIInChI=1S/C9H8ClNO3S/c1-9(8(12)13)4-5(11-14-9)6-2-3-7(10)15-6/h2-3H,4H2,1H3,(H,12,13)
InChIKeySXDDUVOJKCNDKW-UHFFFAOYSA-N
MW245.69 g/mol
LogP2.37
Rot. Bonds2

About 3-(5-chlorothiophen-2-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid

3-(5-chlorothiophen-2-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 102725034) has the molecular formula C9H8ClNO3S and a molecular weight of 245.69 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
PubChem CID102725034
Molecular FormulaC9H8ClNO3S
Molecular Weight245.69 g/mol
Exact Mass244.99
IUPAC Name3-(5-chlorothiophen-2-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCC1(C(=O)O)CC(c2ccc(Cl)s2)=NO1
InChIInChI=1S/C9H8ClNO3S/c1-9(8(12)13)4-5(11-14-9)6-2-3-7(10)15-6/h2-3H,4H2,1H3,(H,12,13)
InChIKeySXDDUVOJKCNDKW-UHFFFAOYSA-N
XLogP2.37
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.69
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,5-dimethylthiophen-3-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 102725120
3-(4-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 102725072
3-(3,4-difluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 103693713
3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxamide
CID 68864607
5-methyl-3-(1-methylpyrazol-4-yl)-4H-1,2-oxazole-5-carboxylic acid
CID 102725078
3-(3,5-dimethoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 102725076
(5R)-5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazole-5-carboxylic acid
CID 95658887
3-(3-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 10633207
3-(1,5-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 102725027
5-methyl-3-[2-(trifluoromethoxy)phenyl]-4H-1,2-oxazole-5-carboxylic acid
CID 102725111
(5R)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 95051942
3-(3-ethyl-1-methylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 102725069

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid (CID 102725034) is 3-(5-chlorothiophen-2-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid is CC1(C(=O)O)CC(c2ccc(Cl)s2)=NO1.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is SXDDUVOJKCNDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3S/c1-9(8(12)13)4-5(11-14-9)6-2-3-7(10)15-6/h2-3H,4H2,1H3,(H,12,13).
What are the key properties of 3-(5-chlorothiophen-2-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
3-(5-chlorothiophen-2-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 245.69 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 102725034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).