2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]butanoic acid

C14H14ClNO3S — CID 105352747

IUPAC2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]butanoic acid
SMILESCCC(SCc1coc(-c2ccc(Cl)cc2)n1)C(=O)O
InChIInChI=1S/C14H14ClNO3S/c1-2-12(14(17)18)20-8-11-7-19-13(16-11)9-3-5-10(15)6-4-9/h3-7,12H,2,8H2,1H3,(H,17,18)
InChIKeyHQFSRSPTURFIOF-UHFFFAOYSA-N
MW311.79 g/mol
LogP4.09
Rot. Bonds6

About 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]butanoic acid

2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]butanoic acid (PubChem CID 105352747) has the molecular formula C14H14ClNO3S and a molecular weight of 311.79 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]butanoic acid
PubChem CID105352747
Molecular FormulaC14H14ClNO3S
Molecular Weight311.79 g/mol
Exact Mass311.04
IUPAC Name2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]butanoic acid
SMILESCCC(SCc1coc(-c2ccc(Cl)cc2)n1)C(=O)O
InChIInChI=1S/C14H14ClNO3S/c1-2-12(14(17)18)20-8-11-7-19-13(16-11)9-3-5-10(15)6-4-9/h3-7,12H,2,8H2,1H3,(H,17,18)
InChIKeyHQFSRSPTURFIOF-UHFFFAOYSA-N
XLogP4.09
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]butanoic 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-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-phenylpropanamide
CID 42951264
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid
CID 105352628
(2S)-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylamino]propanoic acid
CID 83193093
2-[[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 119212020
3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2-methylpropan-1-ol
CID 66104930
2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 109388558
3-[[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]amino]-2-methylpropanoic acid
CID 84588911
2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2,5-dimethylphenyl)propanamide
CID 46581063
2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46581074
3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid
CID 66138932
2-amino-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoic acid
CID 43414264
2-[[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]-ethylamino]acetic acid
CID 119206351

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]butanoic acid?
The IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]butanoic acid (CID 105352747) is 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]butanoic acid?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]butanoic acid is CCC(SCc1coc(-c2ccc(Cl)cc2)n1)C(=O)O.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]butanoic acid?
The InChIKey is HQFSRSPTURFIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3S/c1-2-12(14(17)18)20-8-11-7-19-13(16-11)9-3-5-10(15)6-4-9/h3-7,12H,2,8H2,1H3,(H,17,18).
What are the key properties of 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]butanoic acid?
2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]butanoic acid has a molecular weight of 311.79 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]butanoic acid is sourced from PubChem (CID 105352747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).