ethyl 7-methyl-5-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H25N3O4S — CID 3934460

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

ethyl 7-methyl-5-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3934460) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is ethyl 7-methyl-5-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-methyl-5-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3934460
• Molecular Formula: C25H25N3O4S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.16
• IUPAC Name: ethyl 7-methyl-5-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=CN2C1c1ccccc1OCC(=O)Nc1cccc(C)c1
• InChI: InChI=1S/C25H25N3O4S/c1-4-31-24(30)22-17(3)26-25-28(12-13-33-25)23(22)19-10-5-6-11-20(19)32-15-21(29)27-18-9-7-8-16(2)14-18/h5-14,23H,4,15H2,1-3H3,(H,27,29)
• InChIKey: UGCIZUBQXSTZRC-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 7-methyl-5-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3934460) is ethyl 7-methyl-5-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 7-methyl-5-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=CN2C1c1ccccc1OCC(=O)Nc1cccc(C)c1.

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

The InChIKey is UGCIZUBQXSTZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-4-31-24(30)22-17(3)26-25-28(12-13-33-25)23(22)19-10-5-6-11-20(19)32-15-21(29)27-18-9-7-8-16(2)14-18/h5-14,23H,4,15H2,1-3H3,(H,27,29).

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

ethyl 7-methyl-5-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-methyl-5-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3934460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).