propan-2-yl (2S,5S)-2-ethyl-5-(4-iodophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C19H21IN2O3S — CID 41079732

About propan-2-yl (2S,5S)-2-ethyl-5-(4-iodophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2S,5S)-2-ethyl-5-(4-iodophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 41079732) has the molecular formula C19H21IN2O3S and a molecular weight of 484.36 g/mol. Its IUPAC name is propan-2-yl (2S,5S)-2-ethyl-5-(4-iodophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2S,5S)-2-ethyl-5-(4-iodophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 41079732
• Molecular Formula: C19H21IN2O3S
• Molecular Weight: 484.36 g/mol
• Exact Mass: 484.03
• IUPAC Name: propan-2-yl (2S,5S)-2-ethyl-5-(4-iodophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC[C@@H]1SC2=NC(C)=C(C(=O)OC(C)C)[C@H](c3ccc(I)cc3)N2C1=O
• InChI: InChI=1S/C19H21IN2O3S/c1-5-14-17(23)22-16(12-6-8-13(20)9-7-12)15(18(24)25-10(2)3)11(4)21-19(22)26-14/h6-10,14,16H,5H2,1-4H3/t14-,16-/m0/s1
• InChIKey: NLXYREXUJZDWIU-HOCLYGCPSA-N
• XLogP: 4.28
• TPSA: 58.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.36
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,5S)-2-ethyl-5-(4-iodophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (2S,5S)-2-ethyl-5-(4-iodophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 41079732) is propan-2-yl (2S,5S)-2-ethyl-5-(4-iodophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (2S,5S)-2-ethyl-5-(4-iodophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC[C@@H]1SC2=NC(C)=C(C(=O)OC(C)C)[C@H](c3ccc(I)cc3)N2C1=O.

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

The InChIKey is NLXYREXUJZDWIU-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H21IN2O3S/c1-5-14-17(23)22-16(12-6-8-13(20)9-7-12)15(18(24)25-10(2)3)11(4)21-19(22)26-14/h6-10,14,16H,5H2,1-4H3/t14-,16-/m0/s1.

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

propan-2-yl (2S,5S)-2-ethyl-5-(4-iodophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 484.36 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S,5S)-2-ethyl-5-(4-iodophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 41079732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).