2-[5-(5-chlorothiophen-2-yl)-2-(3-methylsulfanylphenyl)-1,3-oxazol-4-yl]acetic acid

C16H12ClNO3S2 — CID 59385022

IUPAC2-[5-(5-chlorothiophen-2-yl)-2-(3-methylsulfanylphenyl)-1,3-oxazol-4-yl]acetic acid
SMILESCSc1cccc(-c2nc(CC(=O)O)c(-c3ccc(Cl)s3)o2)c1
InChIInChI=1S/C16H12ClNO3S2/c1-22-10-4-2-3-9(7-10)16-18-11(8-14(19)20)15(21-16)12-5-6-13(17)23-12/h2-7H,8H2,1H3,(H,19,20)
InChIKeyWFDPNJMALKEQIG-UHFFFAOYSA-N
MW365.86 g/mol
LogP5.07
Rot. Bonds5

About 2-[5-(5-chlorothiophen-2-yl)-2-(3-methylsulfanylphenyl)-1,3-oxazol-4-yl]acetic acid

2-[5-(5-chlorothiophen-2-yl)-2-(3-methylsulfanylphenyl)-1,3-oxazol-4-yl]acetic acid (PubChem CID 59385022) has the molecular formula C16H12ClNO3S2 and a molecular weight of 365.86 g/mol. Its IUPAC name is 2-[5-(5-chlorothiophen-2-yl)-2-(3-methylsulfanylphenyl)-1,3-oxazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(5-chlorothiophen-2-yl)-2-(3-methylsulfanylphenyl)-1,3-oxazol-4-yl]acetic acid
PubChem CID59385022
Molecular FormulaC16H12ClNO3S2
Molecular Weight365.86 g/mol
Exact Mass364.99
IUPAC Name2-[5-(5-chlorothiophen-2-yl)-2-(3-methylsulfanylphenyl)-1,3-oxazol-4-yl]acetic acid
SMILESCSc1cccc(-c2nc(CC(=O)O)c(-c3ccc(Cl)s3)o2)c1
InChIInChI=1S/C16H12ClNO3S2/c1-22-10-4-2-3-9(7-10)16-18-11(8-14(19)20)15(21-16)12-5-6-13(17)23-12/h2-7H,8H2,1H3,(H,19,20)
InChIKeyWFDPNJMALKEQIG-UHFFFAOYSA-N
XLogP5.07
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.86
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-(5-chlorothiophen-2-yl)-2-(3-methylsulfanylphenyl)-1,3-oxazol-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-chlorothiophen-2-yl)-2-(3-methylsulfanylphenyl)-1,3-oxazol-4-yl]acetic acid?
The IUPAC name of 2-[5-(5-chlorothiophen-2-yl)-2-(3-methylsulfanylphenyl)-1,3-oxazol-4-yl]acetic acid (CID 59385022) is 2-[5-(5-chlorothiophen-2-yl)-2-(3-methylsulfanylphenyl)-1,3-oxazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-(5-chlorothiophen-2-yl)-2-(3-methylsulfanylphenyl)-1,3-oxazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-(5-chlorothiophen-2-yl)-2-(3-methylsulfanylphenyl)-1,3-oxazol-4-yl]acetic acid is CSc1cccc(-c2nc(CC(=O)O)c(-c3ccc(Cl)s3)o2)c1.
What is the InChIKey of 2-[5-(5-chlorothiophen-2-yl)-2-(3-methylsulfanylphenyl)-1,3-oxazol-4-yl]acetic acid?
The InChIKey is WFDPNJMALKEQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3S2/c1-22-10-4-2-3-9(7-10)16-18-11(8-14(19)20)15(21-16)12-5-6-13(17)23-12/h2-7H,8H2,1H3,(H,19,20).
What are the key properties of 2-[5-(5-chlorothiophen-2-yl)-2-(3-methylsulfanylphenyl)-1,3-oxazol-4-yl]acetic acid?
2-[5-(5-chlorothiophen-2-yl)-2-(3-methylsulfanylphenyl)-1,3-oxazol-4-yl]acetic acid has a molecular weight of 365.86 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-chlorothiophen-2-yl)-2-(3-methylsulfanylphenyl)-1,3-oxazol-4-yl]acetic acid is sourced from PubChem (CID 59385022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).