2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid

C23H19F3N2O4S — CID 10344905

IUPAC2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(c1)N(CC(=O)O)C(=O)CC2
InChIInChI=1S/C23H19F3N2O4S/c1-13-19(33-22(27-13)15-2-6-16(7-3-15)23(24,25)26)12-32-17-8-4-14-5-9-20(29)28(11-21(30)31)18(14)10-17/h2-4,6-8,10H,5,9,11-12H2,1H3,(H,30,31)
InChIKeyUBEQHWRLCCXLJU-UHFFFAOYSA-N
MW476.48 g/mol
LogP5.08
Rot. Bonds6

About 2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid

2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid (PubChem CID 10344905) has the molecular formula C23H19F3N2O4S and a molecular weight of 476.48 g/mol. Its IUPAC name is 2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid
PubChem CID10344905
Molecular FormulaC23H19F3N2O4S
Molecular Weight476.48 g/mol
Exact Mass476.10
IUPAC Name2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(c1)N(CC(=O)O)C(=O)CC2
InChIInChI=1S/C23H19F3N2O4S/c1-13-19(33-22(27-13)15-2-6-16(7-3-15)23(24,25)26)12-32-17-8-4-14-5-9-20(29)28(11-21(30)31)18(14)10-17/h2-4,6-8,10H,5,9,11-12H2,1H3,(H,30,31)
InChIKeyUBEQHWRLCCXLJU-UHFFFAOYSA-N
XLogP5.08
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.48
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid?
The IUPAC name of 2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid (CID 10344905) is 2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid.
What is the SMILES notation for 2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid?
The canonical SMILES for 2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(c1)N(CC(=O)O)C(=O)CC2.
What is the InChIKey of 2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid?
The InChIKey is UBEQHWRLCCXLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O4S/c1-13-19(33-22(27-13)15-2-6-16(7-3-15)23(24,25)26)12-32-17-8-4-14-5-9-20(29)28(11-21(30)31)18(14)10-17/h2-4,6-8,10H,5,9,11-12H2,1H3,(H,30,31).
What are the key properties of 2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid?
2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid has a molecular weight of 476.48 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid is sourced from PubChem (CID 10344905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).