2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]butanoic acid

C14H14ClNO3S — CID 105353084

IUPAC2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]butanoic acid
SMILESCCC(SCc1ncc(-c2cccc(Cl)c2)o1)C(=O)O
InChIInChI=1S/C14H14ClNO3S/c1-2-12(14(17)18)20-8-13-16-7-11(19-13)9-4-3-5-10(15)6-9/h3-7,12H,2,8H2,1H3,(H,17,18)
InChIKeyIZXDZDRQROUYKE-UHFFFAOYSA-N
MW311.79 g/mol
LogP4.09
Rot. Bonds6

About 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]butanoic acid

2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]butanoic acid (PubChem CID 105353084) has the molecular formula C14H14ClNO3S and a molecular weight of 311.79 g/mol. Its IUPAC name is 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]butanoic acid
PubChem CID105353084
Molecular FormulaC14H14ClNO3S
Molecular Weight311.79 g/mol
Exact Mass311.04
IUPAC Name2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]butanoic acid
SMILESCCC(SCc1ncc(-c2cccc(Cl)c2)o1)C(=O)O
InChIInChI=1S/C14H14ClNO3S/c1-2-12(14(17)18)20-8-13-16-7-11(19-13)9-4-3-5-10(15)6-9/h3-7,12H,2,8H2,1H3,(H,17,18)
InChIKeyIZXDZDRQROUYKE-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

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Related Compounds

2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylamino]pentanoic acid
CID 43631460
5-(3-chlorophenyl)-2-(pentan-3-ylsulfonylmethyl)-1,3-oxazole
CID 56823231
5-(3-chlorophenyl)-2-[(4-ethyl-1,3,5-triazin-2-yl)sulfanylmethyl]-1,3-oxazole
CID 175693994
2-[5-(3-chlorophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine
CID 65183004
1-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2,6-dimethylpiperidine-4-carboxylic acid
CID 136555565
methyl 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl-methylamino]acetate
CID 60670524
1-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]piperidine-4-carboxylic acid
CID 119906619
2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl-propylamino]ethanol
CID 60696759
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid
CID 105352628
2-[2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoyl-methylamino]propanoic acid
CID 119208866
N-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2-methyl-1-phenylpropan-1-amine
CID 78817670
5-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 30932079

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]butanoic acid?
The IUPAC name of 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]butanoic acid (CID 105353084) is 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]butanoic acid?
The canonical SMILES for 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]butanoic acid is CCC(SCc1ncc(-c2cccc(Cl)c2)o1)C(=O)O.
What is the InChIKey of 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]butanoic acid?
The InChIKey is IZXDZDRQROUYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3S/c1-2-12(14(17)18)20-8-13-16-7-11(19-13)9-4-3-5-10(15)6-9/h3-7,12H,2,8H2,1H3,(H,17,18).
What are the key properties of 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]butanoic acid?
2-[[5-(3-chlorophenyl)-1,3-oxazol-2-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-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]butanoic acid is sourced from PubChem (CID 105353084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).