3-[[4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid

C21H19ClN2O4S — CID 69197842

IUPAC3-[[4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1Cc1ccc(OCc2cc(-c3ccc(Cl)cc3)no2)cc1
InChIInChI=1S/C21H19ClN2O4S/c22-16-5-3-15(4-6-16)19-9-18(28-23-19)11-27-17-7-1-14(2-8-17)10-24-13-29-12-20(24)21(25)26/h1-9,20H,10-13H2,(H,25,26)
InChIKeyFSGSZEPPVFSDHQ-UHFFFAOYSA-N
MW430.91 g/mol
LogP4.53
Rot. Bonds7

About 3-[[4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid

3-[[4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 69197842) has the molecular formula C21H19ClN2O4S and a molecular weight of 430.91 g/mol. Its IUPAC name is 3-[[4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID69197842
Molecular FormulaC21H19ClN2O4S
Molecular Weight430.91 g/mol
Exact Mass430.08
IUPAC Name3-[[4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1Cc1ccc(OCc2cc(-c3ccc(Cl)cc3)no2)cc1
InChIInChI=1S/C21H19ClN2O4S/c22-16-5-3-15(4-6-16)19-9-18(28-23-19)11-27-17-7-1-14(2-8-17)10-24-13-29-12-20(24)21(25)26/h1-9,20H,10-13H2,(H,25,26)
InChIKeyFSGSZEPPVFSDHQ-UHFFFAOYSA-N
XLogP4.53
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[[4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid (CID 69197842) is 3-[[4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[[4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[[4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSCN1Cc1ccc(OCc2cc(-c3ccc(Cl)cc3)no2)cc1.
What is the InChIKey of 3-[[4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is FSGSZEPPVFSDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4S/c22-16-5-3-15(4-6-16)19-9-18(28-23-19)11-27-17-7-1-14(2-8-17)10-24-13-29-12-20(24)21(25)26/h1-9,20H,10-13H2,(H,25,26).
What are the key properties of 3-[[4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid?
3-[[4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 430.91 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 69197842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).