2-[[4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid

C20H18ClNO5S — CID 21409096

IUPAC2-[[4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
SMILESCOc1ccc(-c2oc(SC(C)C(=O)O)nc2-c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C20H18ClNO5S/c1-11(19(23)24)28-20-22-17(12-4-7-14(21)8-5-12)18(27-20)13-6-9-15(25-2)16(10-13)26-3/h4-11H,1-3H3,(H,23,24)
InChIKeyCAEJCRJNPLGXFZ-UHFFFAOYSA-N
MW419.89 g/mol
LogP5.24
Rot. Bonds7

About 2-[[4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid

2-[[4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid (PubChem CID 21409096) has the molecular formula C20H18ClNO5S and a molecular weight of 419.89 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
PubChem CID21409096
Molecular FormulaC20H18ClNO5S
Molecular Weight419.89 g/mol
Exact Mass419.06
IUPAC Name2-[[4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
SMILESCOc1ccc(-c2oc(SC(C)C(=O)O)nc2-c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C20H18ClNO5S/c1-11(19(23)24)28-20-22-17(12-4-7-14(21)8-5-12)18(27-20)13-6-9-15(25-2)16(10-13)26-3/h4-11H,1-3H3,(H,23,24)
InChIKeyCAEJCRJNPLGXFZ-UHFFFAOYSA-N
XLogP5.24
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.89
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic 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-[[4-(4-chlorophenyl)-5-(4-hydroxyphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 11474322
2-[[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 54419218
2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-3-methylbutanoic acid
CID 21408669
2-[[5-(2-chlorophenyl)-4-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 54479125
2-[[4,5-bis(4-nitrophenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 21408803
(2R)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 7266243
ethyl 2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoate
CID 54359849
2-[[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]octanoic acid
CID 21408285
(2S)-1-(3,4-difluorophenyl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7458198
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 6472531
2-[4,5-bis(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetamide
CID 21408527
5-(3,4-dimethoxyphenyl)-4-phenyl-1,3-oxazole;2-sulfanylpropanoic acid
CID 21409057

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid (CID 21409096) is 2-[[4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid is COc1ccc(-c2oc(SC(C)C(=O)O)nc2-c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is CAEJCRJNPLGXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO5S/c1-11(19(23)24)28-20-22-17(12-4-7-14(21)8-5-12)18(27-20)13-6-9-15(25-2)16(10-13)26-3/h4-11H,1-3H3,(H,23,24).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid?
2-[[4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 419.89 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 21409096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).