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

C23H21F3N2O4S — CID 162585116

IUPAC3-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2-carboxylic acid
SMILESCc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(CN2CCSC2C(=O)O)c1
InChIInChI=1S/C23H21F3N2O4S/c1-14-19(27-20(32-14)16-5-7-17(8-6-16)23(24,25)26)13-31-18-4-2-3-15(11-18)12-28-9-10-33-21(28)22(29)30/h2-8,11,21H,9-10,12-13H2,1H3,(H,29,30)
InChIKeyNKDUBYMSUJYDNT-UHFFFAOYSA-N
MW478.49 g/mol
LogP5.21
Rot. Bonds7

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

3-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2-carboxylic acid (PubChem CID 162585116) has the molecular formula C23H21F3N2O4S and a molecular weight of 478.49 g/mol. Its IUPAC name is 3-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2-carboxylic acid
PubChem CID162585116
Molecular FormulaC23H21F3N2O4S
Molecular Weight478.49 g/mol
Exact Mass478.12
IUPAC Name3-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2-carboxylic acid
SMILESCc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(CN2CCSC2C(=O)O)c1
InChIInChI=1S/C23H21F3N2O4S/c1-14-19(27-20(32-14)16-5-7-17(8-6-16)23(24,25)26)13-31-18-4-2-3-15(11-18)12-28-9-10-33-21(28)22(29)30/h2-8,11,21H,9-10,12-13H2,1H3,(H,29,30)
InChIKeyNKDUBYMSUJYDNT-UHFFFAOYSA-N
XLogP5.21
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.49
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 69171905
1-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-one
CID 67695187
3-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid
CID 69172963
(3S)-4-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]morpholine-3-carboxylic acid
CID 69171245
1-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]ethanone
CID 10595616
(4R)-3-[2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-1,3-thiazolidine-4-carboxylic acid
CID 25069944
[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl pyrrolidine-2-carboxylate
CID 69171180
1-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]propan-1-one
CID 10572402
4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]thiomorpholine-3-carboxylic acid
CID 69172307
(2R)-1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]azetidine-2-carboxylic acid
CID 25071550
[2-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]cyclopropyl]methanol
CID 10763682
2-methyl-2-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid
CID 11442504

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2-carboxylic acid?
The IUPAC name of 3-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2-carboxylic acid (CID 162585116) is 3-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2-carboxylic acid.
What is the SMILES notation for 3-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2-carboxylic acid?
The canonical SMILES for 3-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2-carboxylic acid is Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(CN2CCSC2C(=O)O)c1.
What is the InChIKey of 3-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2-carboxylic acid?
The InChIKey is NKDUBYMSUJYDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O4S/c1-14-19(27-20(32-14)16-5-7-17(8-6-16)23(24,25)26)13-31-18-4-2-3-15(11-18)12-28-9-10-33-21(28)22(29)30/h2-8,11,21H,9-10,12-13H2,1H3,(H,29,30).
What are the key properties of 3-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2-carboxylic acid?
3-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2-carboxylic acid has a molecular weight of 478.49 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2-carboxylic acid is sourced from PubChem (CID 162585116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).