ethyl (5R)-5-(3-methoxyphenyl)-7-methyl-3-[2-(4-methylanilino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H27N3O4S — CID 98154807

About ethyl (5R)-5-(3-methoxyphenyl)-7-methyl-3-[2-(4-methylanilino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-5-(3-methoxyphenyl)-7-methyl-3-[2-(4-methylanilino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98154807) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is ethyl (5R)-5-(3-methoxyphenyl)-7-methyl-3-[2-(4-methylanilino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-5-(3-methoxyphenyl)-7-methyl-3-[2-(4-methylanilino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98154807
• Molecular Formula: C26H27N3O4S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.17
• IUPAC Name: ethyl (5R)-5-(3-methoxyphenyl)-7-methyl-3-[2-(4-methylanilino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)Nc3ccc(C)cc3)N2[C@@H]1c1cccc(OC)c1
• InChI: InChI=1S/C26H27N3O4S/c1-5-33-25(31)23-17(3)27-26-29(24(23)18-7-6-8-21(13-18)32-4)20(15-34-26)14-22(30)28-19-11-9-16(2)10-12-19/h6-13,15,24H,5,14H2,1-4H3,(H,28,30)/t24-/m1/s1
• InChIKey: WFBVBDYRMCLJDW-XMMPIXPASA-N
• XLogP: 5.17
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-(3-methoxyphenyl)-7-methyl-3-[2-(4-methylanilino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5R)-5-(3-methoxyphenyl)-7-methyl-3-[2-(4-methylanilino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98154807) is ethyl (5R)-5-(3-methoxyphenyl)-7-methyl-3-[2-(4-methylanilino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5R)-5-(3-methoxyphenyl)-7-methyl-3-[2-(4-methylanilino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5R)-5-(3-methoxyphenyl)-7-methyl-3-[2-(4-methylanilino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)Nc3ccc(C)cc3)N2[C@@H]1c1cccc(OC)c1.

What is the InChIKey of ethyl (5R)-5-(3-methoxyphenyl)-7-methyl-3-[2-(4-methylanilino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is WFBVBDYRMCLJDW-XMMPIXPASA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-5-33-25(31)23-17(3)27-26-29(24(23)18-7-6-8-21(13-18)32-4)20(15-34-26)14-22(30)28-19-11-9-16(2)10-12-19/h6-13,15,24H,5,14H2,1-4H3,(H,28,30)/t24-/m1/s1.

What are the key properties of ethyl (5R)-5-(3-methoxyphenyl)-7-methyl-3-[2-(4-methylanilino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5R)-5-(3-methoxyphenyl)-7-methyl-3-[2-(4-methylanilino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 477.59 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-(3-methoxyphenyl)-7-methyl-3-[2-(4-methylanilino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98154807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).