methyl 3-[2-(3-methoxyanilino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H23N3O4S — CID 46112334

About methyl 3-[2-(3-methoxyanilino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 3-[2-(3-methoxyanilino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 46112334) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is methyl 3-[2-(3-methoxyanilino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[2-(3-methoxyanilino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 46112334
• Molecular Formula: C24H23N3O4S
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.14
• IUPAC Name: methyl 3-[2-(3-methoxyanilino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=C2SC=C(CC(=O)Nc3cccc(OC)c3)N2C1c1ccccc1
• InChI: InChI=1S/C24H23N3O4S/c1-15-21(23(29)31-3)22(16-8-5-4-6-9-16)27-18(14-32-24(27)25-15)13-20(28)26-17-10-7-11-19(12-17)30-2/h4-12,14,22H,13H2,1-3H3,(H,26,28)
• InChIKey: JECIKPHICJVRCY-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-methoxyanilino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 3-[2-(3-methoxyanilino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 46112334) is methyl 3-[2-(3-methoxyanilino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 3-[2-(3-methoxyanilino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 3-[2-(3-methoxyanilino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SC=C(CC(=O)Nc3cccc(OC)c3)N2C1c1ccccc1.

What is the InChIKey of methyl 3-[2-(3-methoxyanilino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is JECIKPHICJVRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-15-21(23(29)31-3)22(16-8-5-4-6-9-16)27-18(14-32-24(27)25-15)13-20(28)26-17-10-7-11-19(12-17)30-2/h4-12,14,22H,13H2,1-3H3,(H,26,28).

What are the key properties of methyl 3-[2-(3-methoxyanilino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl 3-[2-(3-methoxyanilino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-(3-methoxyanilino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46112334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).