2-[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetic acid

C18H14ClNO4S — CID 152780841

IUPAC2-[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetic acid
SMILESCOc1ccc(-c2nc(C(S)C(=O)O)oc2-c2ccccc2Cl)cc1
InChIInChI=1S/C18H14ClNO4S/c1-23-11-8-6-10(7-9-11)14-15(12-4-2-3-5-13(12)19)24-17(20-14)16(25)18(21)22/h2-9,16,25H,1H3,(H,21,22)
InChIKeyUEPHRHXDCPEYMY-UHFFFAOYSA-N
MW375.83 g/mol
LogP4.73
Rot. Bonds5

About 2-[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetic acid

2-[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetic acid (PubChem CID 152780841) has the molecular formula C18H14ClNO4S and a molecular weight of 375.83 g/mol. Its IUPAC name is 2-[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetic acid
PubChem CID152780841
Molecular FormulaC18H14ClNO4S
Molecular Weight375.83 g/mol
Exact Mass375.03
IUPAC Name2-[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetic acid
SMILESCOc1ccc(-c2nc(C(S)C(=O)O)oc2-c2ccccc2Cl)cc1
InChIInChI=1S/C18H14ClNO4S/c1-23-11-8-6-10(7-9-11)14-15(12-4-2-3-5-13(12)19)24-17(20-14)16(25)18(21)22/h2-9,16,25H,1H3,(H,21,22)
InChIKeyUEPHRHXDCPEYMY-UHFFFAOYSA-N
XLogP4.73
TPSA72.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(2-chlorophenyl)-4-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 54479125
2-chloro-5-(4-methoxyphenyl)-4-phenyl-1,3-oxazole
CID 54104212
1-[4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-yl]ethanol
CID 70885356
4,5-bis(4-methoxyphenyl)-1,3-oxazole-2-carboxylic acid
CID 141107611
3-[5-(2-chlorophenyl)-4-phenyl-1,3-oxazol-2-yl]propanoic acid
CID 164615357
5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2-oxazol-3-amine
CID 66198750
2-[4,5-bis(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetamide
CID 21408527
2-[5-(2-chlorophenyl)-4-phenyl-1,3-oxazol-2-yl]-N,N-dimethylacetamide
CID 177380562
5-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-phenyl-1,3-oxazole
CID 139183533
2-(2-chlorophenyl)-5-(4-methoxyphenyl)-1,3-oxazole
CID 102314201
2-[4-(4-methoxyphenyl)-2-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
CID 173207529
anisole;2-sulfanylpropanoic acid
CID 88749796

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetic acid?
The IUPAC name of 2-[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetic acid (CID 152780841) is 2-[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetic acid.
What is the SMILES notation for 2-[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetic acid?
The canonical SMILES for 2-[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetic acid is COc1ccc(-c2nc(C(S)C(=O)O)oc2-c2ccccc2Cl)cc1.
What is the InChIKey of 2-[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetic acid?
The InChIKey is UEPHRHXDCPEYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO4S/c1-23-11-8-6-10(7-9-11)14-15(12-4-2-3-5-13(12)19)24-17(20-14)16(25)18(21)22/h2-9,16,25H,1H3,(H,21,22).
What are the key properties of 2-[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetic acid?
2-[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetic acid has a molecular weight of 375.83 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetic acid is sourced from PubChem (CID 152780841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).