4-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-1,2-oxazole-3-carboxylic acid

C12H10ClNO3S — CID 71651898

IUPAC4-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-1,2-oxazole-3-carboxylic acid
SMILESCc1onc(C(=O)O)c1CSc1ccc(Cl)cc1
InChIInChI=1S/C12H10ClNO3S/c1-7-10(11(12(15)16)14-17-7)6-18-9-4-2-8(13)3-5-9/h2-5H,6H2,1H3,(H,15,16)
InChIKeyKGHIHFVUYJEULE-UHFFFAOYSA-N
MW283.74 g/mol
LogP3.63
Rot. Bonds4

About 4-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-1,2-oxazole-3-carboxylic acid

4-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-1,2-oxazole-3-carboxylic acid (PubChem CID 71651898) has the molecular formula C12H10ClNO3S and a molecular weight of 283.74 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-1,2-oxazole-3-carboxylic acid
PubChem CID71651898
Molecular FormulaC12H10ClNO3S
Molecular Weight283.74 g/mol
Exact Mass283.01
IUPAC Name4-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-1,2-oxazole-3-carboxylic acid
SMILESCc1onc(C(=O)O)c1CSc1ccc(Cl)cc1
InChIInChI=1S/C12H10ClNO3S/c1-7-10(11(12(15)16)14-17-7)6-18-9-4-2-8(13)3-5-9/h2-5H,6H2,1H3,(H,15,16)
InChIKeyKGHIHFVUYJEULE-UHFFFAOYSA-N
XLogP3.63
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.74
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(bromomethyl)-5-methyl-1,2-oxazole-3-carboxylic acid
CID 166604179
ethyl 3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole-5-carboxylate
CID 66143950
3-[(4-chlorophenyl)sulfanylmethyl]-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide
CID 16682028
4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid
CID 19623167
4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid
CID 71651871
4,5-dimethyl-1,2-oxazole-3-carboxylic acid
CID 7018552
3-(4-chlorophenyl)sulfanyl-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]propan-1-one
CID 60557703
2-[(4-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 113459181
3-[2-(4-chlorophenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxylic acid;hydrochloride
CID 70609031
N-[(R)-(4-chlorophenyl)-phenylmethyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 41088769
5-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416943
4-bromo-5-(4-ethylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid
CID 116858090

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-1,2-oxazole-3-carboxylic acid (CID 71651898) is 4-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 4-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-1,2-oxazole-3-carboxylic acid is Cc1onc(C(=O)O)c1CSc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-1,2-oxazole-3-carboxylic acid?
The InChIKey is KGHIHFVUYJEULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3S/c1-7-10(11(12(15)16)14-17-7)6-18-9-4-2-8(13)3-5-9/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 4-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-1,2-oxazole-3-carboxylic acid?
4-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-1,2-oxazole-3-carboxylic acid has a molecular weight of 283.74 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 71651898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).