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

C27H28N4O5S — CID 98303042

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

prop-2-enyl (5S)-5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98303042) has the molecular formula C27H28N4O5S and a molecular weight of 520.61 g/mol. Its IUPAC name is prop-2-enyl (5S)-5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5S)-5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98303042
• Molecular Formula: C27H28N4O5S
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.18
• IUPAC Name: prop-2-enyl (5S)-5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3cccnc3)N2[C@H]1c1cc(OC)cc(OC)c1
• InChI: InChI=1S/C27H28N4O5S/c1-5-9-36-26(33)24-17(2)30-27-31(25(24)19-10-21(34-3)13-22(11-19)35-4)20(16-37-27)12-23(32)29-15-18-7-6-8-28-14-18/h5-8,10-11,13-14,16,25H,1,9,12,15H2,2-4H3,(H,29,32)/t25-/m0/s1
• InChIKey: GNSKZXXOSCOBGF-VWLOTQADSA-N
• XLogP: 4.11
• TPSA: 102.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	4.11
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 (5S)-5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl (5S)-5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98303042) is prop-2-enyl (5S)-5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl (5S)-5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3cccnc3)N2[C@H]1c1cc(OC)cc(OC)c1.

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

The InChIKey is GNSKZXXOSCOBGF-VWLOTQADSA-N. The full InChI is InChI=1S/C27H28N4O5S/c1-5-9-36-26(33)24-17(2)30-27-31(25(24)19-10-21(34-3)13-22(11-19)35-4)20(16-37-27)12-23(32)29-15-18-7-6-8-28-14-18/h5-8,10-11,13-14,16,25H,1,9,12,15H2,2-4H3,(H,29,32)/t25-/m0/s1.

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

prop-2-enyl (5S)-5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 520.61 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5S)-5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98303042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).