ethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H29ClN4O4S — CID 42831061

About ethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42831061) has the molecular formula C29H29ClN4O4S and a molecular weight of 565.10 g/mol. Its IUPAC name is ethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42831061
• Molecular Formula: C29H29ClN4O4S
• Molecular Weight: 565.10 g/mol
• Exact Mass: 564.16
• IUPAC Name: ethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)N3CCN(C(C)=O)CC3)N2C1c1cccc(Cl)c1
• InChI: InChI=1S/C29H29ClN4O4S/c1-3-38-28(37)25-26(20-8-5-4-6-9-20)31-29-34(27(25)21-10-7-11-22(30)16-21)23(18-39-29)17-24(36)33-14-12-32(13-15-33)19(2)35/h4-11,16,18,27H,3,12-15,17H2,1-2H3
• InChIKey: MEJNXXSCVHRRKP-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 82.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.10
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42831061) is ethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)N3CCN(C(C)=O)CC3)N2C1c1cccc(Cl)c1.

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

The InChIKey is MEJNXXSCVHRRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O4S/c1-3-38-28(37)25-26(20-8-5-4-6-9-20)31-29-34(27(25)21-10-7-11-22(30)16-21)23(18-39-29)17-24(36)33-14-12-32(13-15-33)19(2)35/h4-11,16,18,27H,3,12-15,17H2,1-2H3.

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

ethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 565.10 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42831061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).