prop-2-enyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H31N3O4S — CID 98155061

About prop-2-enyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98155061) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is prop-2-enyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98155061
• Molecular Formula: C26H31N3O4S
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.20
• IUPAC Name: prop-2-enyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC[C@@H]3CCCO3)N2[C@H]1c1ccc(C)cc1C
• InChI: InChI=1S/C26H31N3O4S/c1-5-10-33-25(31)23-18(4)28-26-29(24(23)21-9-8-16(2)12-17(21)3)19(15-34-26)13-22(30)27-14-20-7-6-11-32-20/h5,8-9,12,15,20,24H,1,6-7,10-11,13-14H2,2-4H3,(H,27,30)/t20-,24-/m0/s1
• InChIKey: HOINSZCBRYUQKM-RDPSFJRHSA-N
• XLogP: 4.29
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98155061) is prop-2-enyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC[C@@H]3CCCO3)N2[C@H]1c1ccc(C)cc1C.

What is the InChIKey of prop-2-enyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is HOINSZCBRYUQKM-RDPSFJRHSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-5-10-33-25(31)23-18(4)28-26-29(24(23)21-9-8-16(2)12-17(21)3)19(15-34-26)13-22(30)27-14-20-7-6-11-32-20/h5,8-9,12,15,20,24H,1,6-7,10-11,13-14H2,2-4H3,(H,27,30)/t20-,24-/m0/s1.

What are the key properties of prop-2-enyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

prop-2-enyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 481.62 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98155061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).