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

C24H27ClN4O4S — CID 98210200

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

methyl (5S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2-chlorophenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98210200) has the molecular formula C24H27ClN4O4S and a molecular weight of 503.02 g/mol. Its IUPAC name is methyl (5S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2-chlorophenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2-chlorophenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98210200
• Molecular Formula: C24H27ClN4O4S
• Molecular Weight: 503.02 g/mol
• Exact Mass: 502.14
• IUPAC Name: methyl (5S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2-chlorophenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@@H](c2ccccc2Cl)N2C(CC(=O)N3CCN(C(C)=O)CC3)=CSC2=N1
• InChI: InChI=1S/C24H27ClN4O4S/c1-4-19-21(23(32)33-3)22(17-7-5-6-8-18(17)25)29-16(14-34-24(29)26-19)13-20(31)28-11-9-27(10-12-28)15(2)30/h5-8,14,22H,4,9-13H2,1-3H3/t22-/m1/s1
• InChIKey: VPZIMVNSGJBUFI-JOCHJYFZSA-N
• XLogP: 3.56
• TPSA: 82.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.02
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (5S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2-chlorophenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98210200) is methyl (5S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2-chlorophenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (5S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2-chlorophenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2ccccc2Cl)N2C(CC(=O)N3CCN(C(C)=O)CC3)=CSC2=N1.

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

The InChIKey is VPZIMVNSGJBUFI-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H27ClN4O4S/c1-4-19-21(23(32)33-3)22(17-7-5-6-8-18(17)25)29-16(14-34-24(29)26-19)13-20(31)28-11-9-27(10-12-28)15(2)30/h5-8,14,22H,4,9-13H2,1-3H3/t22-/m1/s1.

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

methyl (5S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2-chlorophenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 503.02 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2-chlorophenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98210200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).