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

C22H22N2O4S — CID 25074033

IUPAC(4R)-3-[[4-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(-c2cc(COc3ccc(CN4CSC[C@H]4C(=O)O)cc3)on2)cc1
InChIInChI=1S/C22H22N2O4S/c1-15-2-6-17(7-3-15)20-10-19(28-23-20)12-27-18-8-4-16(5-9-18)11-24-14-29-13-21(24)22(25)26/h2-10,21H,11-14H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyNYGKXDVKTBBROD-NRFANRHFSA-N
MW410.50 g/mol
LogP4.19
Rot. Bonds7

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

(4R)-3-[[4-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 25074033) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is (4R)-3-[[4-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[[4-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID25074033
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name(4R)-3-[[4-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(-c2cc(COc3ccc(CN4CSC[C@H]4C(=O)O)cc3)on2)cc1
InChIInChI=1S/C22H22N2O4S/c1-15-2-6-17(7-3-15)20-10-19(28-23-20)12-27-18-8-4-16(5-9-18)11-24-14-29-13-21(24)22(25)26/h2-10,21H,11-14H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyNYGKXDVKTBBROD-NRFANRHFSA-N
XLogP4.19
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[[4-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[[4-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid (CID 25074033) is (4R)-3-[[4-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[[4-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[[4-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid is Cc1ccc(-c2cc(COc3ccc(CN4CSC[C@H]4C(=O)O)cc3)on2)cc1.
What is the InChIKey of (4R)-3-[[4-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is NYGKXDVKTBBROD-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-15-2-6-17(7-3-15)20-10-19(28-23-20)12-27-18-8-4-16(5-9-18)11-24-14-29-13-21(24)22(25)26/h2-10,21H,11-14H2,1H3,(H,25,26)/t21-/m0/s1.
What are the key properties of (4R)-3-[[4-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[[4-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 410.50 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[[4-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 25074033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).