2-[3-[3-(3-bromopropoxy)-2-(trifluoromethyl)phenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid

C24H22BrF3N2O3S — CID 175444954

About 2-[3-[3-(3-bromopropoxy)-2-(trifluoromethyl)phenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid

2-[3-[3-(3-bromopropoxy)-2-(trifluoromethyl)phenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid (PubChem CID 175444954) has the molecular formula C24H22BrF3N2O3S and a molecular weight of 555.42 g/mol. Its IUPAC name is 2-[3-[3-(3-bromopropoxy)-2-(trifluoromethyl)phenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[3-(3-bromopropoxy)-2-(trifluoromethyl)phenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid
• PubChem CID: 175444954
• Molecular Formula: C24H22BrF3N2O3S
• Molecular Weight: 555.42 g/mol
• Exact Mass: 554.05
• IUPAC Name: 2-[3-[3-(3-bromopropoxy)-2-(trifluoromethyl)phenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid
• SMILES: Cc1c(-c2nc3c(s2)CN(C(=O)O)CC3)cccc1-c1cccc(OCCCBr)c1C(F)(F)F
• InChI: InChI=1S/C24H22BrF3N2O3S/c1-14-15(17-7-3-8-19(33-12-4-10-25)21(17)24(26,27)28)5-2-6-16(14)22-29-18-9-11-30(23(31)32)13-20(18)34-22/h2-3,5-8H,4,9-13H2,1H3,(H,31,32)
• InChIKey: WQZZINZGNUFWNW-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.42
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-bromopropoxy)-2-(trifluoromethyl)phenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid?

The IUPAC name of 2-[3-[3-(3-bromopropoxy)-2-(trifluoromethyl)phenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid (CID 175444954) is 2-[3-[3-(3-bromopropoxy)-2-(trifluoromethyl)phenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid.

What is the SMILES notation for 2-[3-[3-(3-bromopropoxy)-2-(trifluoromethyl)phenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid?

The canonical SMILES for 2-[3-[3-(3-bromopropoxy)-2-(trifluoromethyl)phenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid is Cc1c(-c2nc3c(s2)CN(C(=O)O)CC3)cccc1-c1cccc(OCCCBr)c1C(F)(F)F.

What is the InChIKey of 2-[3-[3-(3-bromopropoxy)-2-(trifluoromethyl)phenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid?

The InChIKey is WQZZINZGNUFWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrF3N2O3S/c1-14-15(17-7-3-8-19(33-12-4-10-25)21(17)24(26,27)28)5-2-6-16(14)22-29-18-9-11-30(23(31)32)13-20(18)34-22/h2-3,5-8H,4,9-13H2,1H3,(H,31,32).

What are the key properties of 2-[3-[3-(3-bromopropoxy)-2-(trifluoromethyl)phenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid?

2-[3-[3-(3-bromopropoxy)-2-(trifluoromethyl)phenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid has a molecular weight of 555.42 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3-bromopropoxy)-2-(trifluoromethyl)phenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 175444954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).