2-[6-[[4-(6-methylcyclohexa-2,4-dien-1-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid

C29H25F3N2O4S — CID 148501584

About 2-[6-[[4-(6-methylcyclohexa-2,4-dien-1-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid

2-[6-[[4-(6-methylcyclohexa-2,4-dien-1-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid (PubChem CID 148501584) has the molecular formula C29H25F3N2O4S and a molecular weight of 554.59 g/mol. Its IUPAC name is 2-[6-[[4-(6-methylcyclohexa-2,4-dien-1-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[4-(6-methylcyclohexa-2,4-dien-1-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid
• PubChem CID: 148501584
• Molecular Formula: C29H25F3N2O4S
• Molecular Weight: 554.59 g/mol
• Exact Mass: 554.15
• IUPAC Name: 2-[6-[[4-(6-methylcyclohexa-2,4-dien-1-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid
• SMILES: CC1C=CC=CC1c1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(c1)CCC(=O)N2CC(=O)O
• InChI: InChI=1S/C29H25F3N2O4S/c1-17-4-2-3-5-22(17)27-24(39-28(33-27)18-6-9-20(10-7-18)29(30,31)32)16-38-21-11-12-23-19(14-21)8-13-25(35)34(23)15-26(36)37/h2-7,9-12,14,17,22H,8,13,15-16H2,1H3,(H,36,37)
• InChIKey: MKTFPHOMUSCVKB-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.59
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(6-methylcyclohexa-2,4-dien-1-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid?

The IUPAC name of 2-[6-[[4-(6-methylcyclohexa-2,4-dien-1-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid (CID 148501584) is 2-[6-[[4-(6-methylcyclohexa-2,4-dien-1-yl)-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-[6-[[4-(6-methylcyclohexa-2,4-dien-1-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid?

The canonical SMILES for 2-[6-[[4-(6-methylcyclohexa-2,4-dien-1-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid is CC1C=CC=CC1c1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(c1)CCC(=O)N2CC(=O)O.

What is the InChIKey of 2-[6-[[4-(6-methylcyclohexa-2,4-dien-1-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid?

The InChIKey is MKTFPHOMUSCVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N2O4S/c1-17-4-2-3-5-22(17)27-24(39-28(33-27)18-6-9-20(10-7-18)29(30,31)32)16-38-21-11-12-23-19(14-21)8-13-25(35)34(23)15-26(36)37/h2-7,9-12,14,17,22H,8,13,15-16H2,1H3,(H,36,37).

What are the key properties of 2-[6-[[4-(6-methylcyclohexa-2,4-dien-1-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid?

2-[6-[[4-(6-methylcyclohexa-2,4-dien-1-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid has a molecular weight of 554.59 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[4-(6-methylcyclohexa-2,4-dien-1-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid is sourced from PubChem (CID 148501584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).