2-methoxyethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H34N4O7S — CID 42830648

About 2-methoxyethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42830648) has the molecular formula C27H34N4O7S and a molecular weight of 558.66 g/mol. Its IUPAC name is 2-methoxyethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42830648
• Molecular Formula: C27H34N4O7S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.21
• IUPAC Name: 2-methoxyethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C(C)=O)CC3)N2C1c1cccc(OC)c1OC
• InChI: InChI=1S/C27H34N4O7S/c1-17-23(26(34)38-14-13-35-3)24(20-7-6-8-21(36-4)25(20)37-5)31-19(16-39-27(31)28-17)15-22(33)30-11-9-29(10-12-30)18(2)32/h6-8,16,24H,9-15H2,1-5H3
• InChIKey: HYTLDCCBVGRDSV-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 110.21 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42830648) is 2-methoxyethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methoxyethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methoxyethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C(C)=O)CC3)N2C1c1cccc(OC)c1OC.

What is the InChIKey of 2-methoxyethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is HYTLDCCBVGRDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O7S/c1-17-23(26(34)38-14-13-35-3)24(20-7-6-8-21(36-4)25(20)37-5)31-19(16-39-27(31)28-17)15-22(33)30-11-9-29(10-12-30)18(2)32/h6-8,16,24H,9-15H2,1-5H3.

What are the key properties of 2-methoxyethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

2-methoxyethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 558.66 g/mol, XLogP of 2.55, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42830648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).