prop-2-enyl 5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H34N4O5S — CID 42829008

About prop-2-enyl 5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl 5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42829008) has the molecular formula C27H34N4O5S and a molecular weight of 526.66 g/mol. Its IUPAC name is prop-2-enyl 5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42829008
• Molecular Formula: C27H34N4O5S
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.22
• IUPAC Name: prop-2-enyl 5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN3CCCC3)N2C1c1cc(OC)cc(OC)c1
• InChI: InChI=1S/C27H34N4O5S/c1-5-12-36-26(33)24-18(2)29-27-31(25(24)19-13-21(34-3)16-22(14-19)35-4)20(17-37-27)15-23(32)28-8-11-30-9-6-7-10-30/h5,13-14,16-17,25H,1,6-12,15H2,2-4H3,(H,28,32)
• InChIKey: QKDDNIHFELMDQK-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 92.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
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 5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl 5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42829008) is prop-2-enyl 5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl 5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl 5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN3CCCC3)N2C1c1cc(OC)cc(OC)c1.

What is the InChIKey of prop-2-enyl 5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is QKDDNIHFELMDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5S/c1-5-12-36-26(33)24-18(2)29-27-31(25(24)19-13-21(34-3)16-22(14-19)35-4)20(17-37-27)15-23(32)28-8-11-30-9-6-7-10-30/h5,13-14,16-17,25H,1,6-12,15H2,2-4H3,(H,28,32).

What are the key properties of prop-2-enyl 5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

prop-2-enyl 5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 526.66 g/mol, XLogP of 3.61, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42829008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).