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

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Related Compounds

Phenylpropanoic acid derivative, 17a
CID 44246273
(2S)-2-ethoxy-3-[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
CID 53233135
(2S)-2-ethoxy-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 56669689
5-(4-Methanesulfonyl-phenyl)-2-methyl-4-(5-methyl-thiophen-2-yl)-oxazole
CID 10088207
4-(5-Chloro-thiophen-2-yl)-5-(4-methanesulfonyl-phenyl)-2-methyl-oxazole
CID 11725645
4-[4-(5-Chloro-thiophen-2-yl)-2-methyl-oxazol-5-yl]-benzenesulfonamide
CID 15871000
4-Oxazoleacetic acid, 2-(p-fluorophenyl)-5-(3-thienyl)-
CID 3069787
2-({[2-(2-Chlorophenyl)-5-methyl-1,3-oxazol-4-YL]methyl}sulfanyl)acetic acid
CID 6624341
({[2-(3-Chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thio)acetic acid
CID 9551422
4-(5-Ethyl-thiophen-2-yl)-5-(4-methanesulfonyl-phenyl)-2-methyl-oxazole
CID 44374403
5-(5-Chloro-thiophen-2-yl)-4-(4-methanesulfonyl-phenyl)-2-methyl-oxazole
CID 15429226
Ethyl 2-[2-(4-fluorophenyl)-5-(3-thienyl)-4-oxazolyl]acetate
CID 13105435

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).