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

C28H28FN3O3S — CID 98203962

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

prop-2-enyl (5S)-5-(2,5-dimethylphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98203962) has the molecular formula C28H28FN3O3S and a molecular weight of 505.62 g/mol. Its IUPAC name is prop-2-enyl (5S)-5-(2,5-dimethylphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5S)-5-(2,5-dimethylphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98203962
• Molecular Formula: C28H28FN3O3S
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.18
• IUPAC Name: prop-2-enyl (5S)-5-(2,5-dimethylphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccc(F)cc3)N2[C@H]1c1cc(C)ccc1C
• InChI: InChI=1S/C28H28FN3O3S/c1-5-12-35-27(34)25-19(4)31-28-32(26(25)23-13-17(2)6-7-18(23)3)22(16-36-28)14-24(33)30-15-20-8-10-21(29)11-9-20/h5-11,13,16,26H,1,12,14-15H2,2-4H3,(H,30,33)/t26-/m0/s1
• InChIKey: ODRMXICEYCGPPK-SANMLTNESA-N
• XLogP: 5.45
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	5.45
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 (5S)-5-(2,5-dimethylphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl (5S)-5-(2,5-dimethylphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98203962) is prop-2-enyl (5S)-5-(2,5-dimethylphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl (5S)-5-(2,5-dimethylphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccc(F)cc3)N2[C@H]1c1cc(C)ccc1C.

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

The InChIKey is ODRMXICEYCGPPK-SANMLTNESA-N. The full InChI is InChI=1S/C28H28FN3O3S/c1-5-12-35-27(34)25-19(4)31-28-32(26(25)23-13-17(2)6-7-18(23)3)22(16-36-28)14-24(33)30-15-20-8-10-21(29)11-9-20/h5-11,13,16,26H,1,12,14-15H2,2-4H3,(H,30,33)/t26-/m0/s1.

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

prop-2-enyl (5S)-5-(2,5-dimethylphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 505.62 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5S)-5-(2,5-dimethylphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98203962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).