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

C27H32N4O6S — CID 98198430

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

prop-2-enyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,5-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98198430) has the molecular formula C27H32N4O6S and a molecular weight of 540.64 g/mol. Its IUPAC name is prop-2-enyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,5-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,5-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98198430
• Molecular Formula: C27H32N4O6S
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.20
• IUPAC Name: prop-2-enyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,5-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C(C)=O)CC3)N2[C@@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C27H32N4O6S/c1-6-13-37-26(34)24-17(2)28-27-31(25(24)21-15-20(35-4)7-8-22(21)36-5)19(16-38-27)14-23(33)30-11-9-29(10-12-30)18(3)32/h6-8,15-16,25H,1,9-14H2,2-5H3/t25-/m1/s1
• InChIKey: HXPSBNOADOIXCQ-RUZDIDTESA-N
• XLogP: 3.09
• TPSA: 100.98 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,5-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98198430) is prop-2-enyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,5-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,5-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C(C)=O)CC3)N2[C@@H]1c1cc(OC)ccc1OC.

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

The InChIKey is HXPSBNOADOIXCQ-RUZDIDTESA-N. The full InChI is InChI=1S/C27H32N4O6S/c1-6-13-37-26(34)24-17(2)28-27-31(25(24)21-15-20(35-4)7-8-22(21)36-5)19(16-38-27)14-23(33)30-11-9-29(10-12-30)18(3)32/h6-8,15-16,25H,1,9-14H2,2-5H3/t25-/m1/s1.

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

prop-2-enyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,5-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 540.64 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,5-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98198430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).