benzyl 5-(3-chlorophenyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H26ClN3O4S — CID 42830020

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

benzyl 5-(3-chlorophenyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42830020) has the molecular formula C26H26ClN3O4S and a molecular weight of 512.03 g/mol. Its IUPAC name is benzyl 5-(3-chlorophenyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 5-(3-chlorophenyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42830020
• Molecular Formula: C26H26ClN3O4S
• Molecular Weight: 512.03 g/mol
• Exact Mass: 511.13
• IUPAC Name: benzyl 5-(3-chlorophenyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCNC(=O)CC1=CSC2=NC(C)=C(C(=O)OCc3ccccc3)C(c3cccc(Cl)c3)N12
• InChI: InChI=1S/C26H26ClN3O4S/c1-17-23(25(32)34-15-18-7-4-3-5-8-18)24(19-9-6-10-20(27)13-19)30-21(16-35-26(30)29-17)14-22(31)28-11-12-33-2/h3-10,13,16,24H,11-12,14-15H2,1-2H3,(H,28,31)
• InChIKey: VKBFFXYHJCCHGN-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.03
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzyl 5-(3-chlorophenyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42830020) is benzyl 5-(3-chlorophenyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl 5-(3-chlorophenyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCNC(=O)CC1=CSC2=NC(C)=C(C(=O)OCc3ccccc3)C(c3cccc(Cl)c3)N12.

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

The InChIKey is VKBFFXYHJCCHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O4S/c1-17-23(25(32)34-15-18-7-4-3-5-8-18)24(19-9-6-10-20(27)13-19)30-21(16-35-26(30)29-17)14-22(31)28-11-12-33-2/h3-10,13,16,24H,11-12,14-15H2,1-2H3,(H,28,31).

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

benzyl 5-(3-chlorophenyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 512.03 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-(3-chlorophenyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42830020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).