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

C25H29N3O4S — CID 98153816

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

prop-2-enyl (5S)-7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98153816) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is prop-2-enyl (5S)-7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5S)-7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98153816
• Molecular Formula: C25H29N3O4S
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.19
• IUPAC Name: prop-2-enyl (5S)-7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-[[(2R)-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]1c1cccc(C)c1
• InChI: InChI=1S/C25H29N3O4S/c1-4-10-32-24(30)22-17(3)27-25-28(23(22)18-8-5-7-16(2)12-18)19(15-33-25)13-21(29)26-14-20-9-6-11-31-20/h4-5,7-8,12,15,20,23H,1,6,9-11,13-14H2,2-3H3,(H,26,29)/t20-,23+/m1/s1
• InChIKey: TYNRQQBRAXAERY-OFNKIYASSA-N
• XLogP: 3.98
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	3.98
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)-7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl (5S)-7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98153816) is prop-2-enyl (5S)-7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-[[(2R)-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)-7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl (5S)-7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-[[(2R)-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]1c1cccc(C)c1.

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

The InChIKey is TYNRQQBRAXAERY-OFNKIYASSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-4-10-32-24(30)22-17(3)27-25-28(23(22)18-8-5-7-16(2)12-18)19(15-33-25)13-21(29)26-14-20-9-6-11-31-20/h4-5,7-8,12,15,20,23H,1,6,9-11,13-14H2,2-3H3,(H,26,29)/t20-,23+/m1/s1.

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

prop-2-enyl (5S)-7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 467.59 g/mol, XLogP of 3.98, 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)-7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98153816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).