ethyl 5-(2,4-dimethoxyphenyl)-7-methyl-3-[(2,4,6-trichlorobenzoyl)amino]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H22Cl3N3O5S — CID 170835993

About ethyl 5-(2,4-dimethoxyphenyl)-7-methyl-3-[(2,4,6-trichlorobenzoyl)amino]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 5-(2,4-dimethoxyphenyl)-7-methyl-3-[(2,4,6-trichlorobenzoyl)amino]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 170835993) has the molecular formula C25H22Cl3N3O5S and a molecular weight of 582.89 g/mol. Its IUPAC name is ethyl 5-(2,4-dimethoxyphenyl)-7-methyl-3-[(2,4,6-trichlorobenzoyl)amino]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(2,4-dimethoxyphenyl)-7-methyl-3-[(2,4,6-trichlorobenzoyl)amino]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 170835993
• Molecular Formula: C25H22Cl3N3O5S
• Molecular Weight: 582.89 g/mol
• Exact Mass: 581.03
• IUPAC Name: ethyl 5-(2,4-dimethoxyphenyl)-7-methyl-3-[(2,4,6-trichlorobenzoyl)amino]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=C(NC(=O)c3c(Cl)cc(Cl)cc3Cl)N2C1c1ccc(OC)cc1OC
• InChI: InChI=1S/C25H22Cl3N3O5S/c1-5-36-24(33)20-12(2)29-25-31(22(20)15-7-6-14(34-3)10-18(15)35-4)19(11-37-25)30-23(32)21-16(27)8-13(26)9-17(21)28/h6-11,22H,5H2,1-4H3,(H,30,32)
• InChIKey: CKQJDAISSDNCAD-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.89
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,4-dimethoxyphenyl)-7-methyl-3-[(2,4,6-trichlorobenzoyl)amino]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-(2,4-dimethoxyphenyl)-7-methyl-3-[(2,4,6-trichlorobenzoyl)amino]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 170835993) is ethyl 5-(2,4-dimethoxyphenyl)-7-methyl-3-[(2,4,6-trichlorobenzoyl)amino]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 5-(2,4-dimethoxyphenyl)-7-methyl-3-[(2,4,6-trichlorobenzoyl)amino]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 5-(2,4-dimethoxyphenyl)-7-methyl-3-[(2,4,6-trichlorobenzoyl)amino]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=C(NC(=O)c3c(Cl)cc(Cl)cc3Cl)N2C1c1ccc(OC)cc1OC.

What is the InChIKey of ethyl 5-(2,4-dimethoxyphenyl)-7-methyl-3-[(2,4,6-trichlorobenzoyl)amino]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is CKQJDAISSDNCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl3N3O5S/c1-5-36-24(33)20-12(2)29-25-31(22(20)15-7-6-14(34-3)10-18(15)35-4)19(11-37-25)30-23(32)21-16(27)8-13(26)9-17(21)28/h6-11,22H,5H2,1-4H3,(H,30,32).

What are the key properties of ethyl 5-(2,4-dimethoxyphenyl)-7-methyl-3-[(2,4,6-trichlorobenzoyl)amino]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 5-(2,4-dimethoxyphenyl)-7-methyl-3-[(2,4,6-trichlorobenzoyl)amino]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 582.89 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(2,4-dimethoxyphenyl)-7-methyl-3-[(2,4,6-trichlorobenzoyl)amino]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 170835993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).