methyl 2-[5-amino-6-cyano-8-[(3-methylphenyl)carbamoyl]-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate

C26H21F3N4O4S — CID 4874173

About methyl 2-[5-amino-6-cyano-8-[(3-methylphenyl)carbamoyl]-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate

methyl 2-[5-amino-6-cyano-8-[(3-methylphenyl)carbamoyl]-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate (PubChem CID 4874173) has the molecular formula C26H21F3N4O4S and a molecular weight of 542.54 g/mol. Its IUPAC name is methyl 2-[5-amino-6-cyano-8-[(3-methylphenyl)carbamoyl]-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-amino-6-cyano-8-[(3-methylphenyl)carbamoyl]-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
• PubChem CID: 4874173
• Molecular Formula: C26H21F3N4O4S
• Molecular Weight: 542.54 g/mol
• Exact Mass: 542.12
• IUPAC Name: methyl 2-[5-amino-6-cyano-8-[(3-methylphenyl)carbamoyl]-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
• SMILES: COC(=O)CC1SC2=C(C(=O)Nc3cccc(C)c3)C(c3ccc(C(F)(F)F)cc3)C(C#N)=C(N)N2C1=O
• InChI: InChI=1S/C26H21F3N4O4S/c1-13-4-3-5-16(10-13)32-23(35)21-20(14-6-8-15(9-7-14)26(27,28)29)17(12-30)22(31)33-24(36)18(38-25(21)33)11-19(34)37-2/h3-10,18,20H,11,31H2,1-2H3,(H,32,35)
• InChIKey: RNUHRRMCCWPBRU-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 125.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.54
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-amino-6-cyano-8-[(3-methylphenyl)carbamoyl]-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate?

The IUPAC name of methyl 2-[5-amino-6-cyano-8-[(3-methylphenyl)carbamoyl]-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate (CID 4874173) is methyl 2-[5-amino-6-cyano-8-[(3-methylphenyl)carbamoyl]-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate.

What is the SMILES notation for methyl 2-[5-amino-6-cyano-8-[(3-methylphenyl)carbamoyl]-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate?

The canonical SMILES for methyl 2-[5-amino-6-cyano-8-[(3-methylphenyl)carbamoyl]-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate is COC(=O)CC1SC2=C(C(=O)Nc3cccc(C)c3)C(c3ccc(C(F)(F)F)cc3)C(C#N)=C(N)N2C1=O.

What is the InChIKey of methyl 2-[5-amino-6-cyano-8-[(3-methylphenyl)carbamoyl]-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate?

The InChIKey is RNUHRRMCCWPBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O4S/c1-13-4-3-5-16(10-13)32-23(35)21-20(14-6-8-15(9-7-14)26(27,28)29)17(12-30)22(31)33-24(36)18(38-25(21)33)11-19(34)37-2/h3-10,18,20H,11,31H2,1-2H3,(H,32,35).

What are the key properties of methyl 2-[5-amino-6-cyano-8-[(3-methylphenyl)carbamoyl]-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate?

methyl 2-[5-amino-6-cyano-8-[(3-methylphenyl)carbamoyl]-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate has a molecular weight of 542.54 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-amino-6-cyano-8-[(3-methylphenyl)carbamoyl]-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate is sourced from PubChem (CID 4874173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).