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

C25H31N3O3S — CID 98202761

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

prop-2-enyl (5R)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98202761) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is prop-2-enyl (5R)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98202761
• Molecular Formula: C25H31N3O3S
• Molecular Weight: 453.61 g/mol
• Exact Mass: 453.21
• IUPAC Name: prop-2-enyl (5R)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N[C@@H](C)CC)N2[C@@H]1c1ccc(C)cc1C
• InChI: InChI=1S/C25H31N3O3S/c1-7-11-31-24(30)22-18(6)27-25-28(23(22)20-10-9-15(3)12-16(20)4)19(14-32-25)13-21(29)26-17(5)8-2/h7,9-10,12,14,17,23H,1,8,11,13H2,2-6H3,(H,26,29)/t17-,23+/m0/s1
• InChIKey: JZXSWNFFCQLROG-GAJHUEQPSA-N
• XLogP: 4.91
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.61
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl (5R)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98202761) is prop-2-enyl (5R)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

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

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

The InChIKey is JZXSWNFFCQLROG-GAJHUEQPSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-7-11-31-24(30)22-18(6)27-25-28(23(22)20-10-9-15(3)12-16(20)4)19(14-32-25)13-21(29)26-17(5)8-2/h7,9-10,12,14,17,23H,1,8,11,13H2,2-6H3,(H,26,29)/t17-,23+/m0/s1.

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

prop-2-enyl (5R)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 453.61 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98202761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).