ethyl (5S)-5-(4-ethoxy-3-iodo-5-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C19H21IN2O4S — CID 126381810

About ethyl (5S)-5-(4-ethoxy-3-iodo-5-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-5-(4-ethoxy-3-iodo-5-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126381810) has the molecular formula C19H21IN2O4S and a molecular weight of 500.36 g/mol. Its IUPAC name is ethyl (5S)-5-(4-ethoxy-3-iodo-5-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(4-ethoxy-3-iodo-5-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126381810
• Molecular Formula: C19H21IN2O4S
• Molecular Weight: 500.36 g/mol
• Exact Mass: 500.03
• IUPAC Name: ethyl (5S)-5-(4-ethoxy-3-iodo-5-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cc(I)c(OCC)c(OC)c1
• InChI: InChI=1S/C19H21IN2O4S/c1-5-25-17-13(20)9-12(10-14(17)24-4)16-15(18(23)26-6-2)11(3)21-19-22(16)7-8-27-19/h7-10,16H,5-6H2,1-4H3/t16-/m0/s1
• InChIKey: FXCBUSGVOYTEIR-INIZCTEOSA-N
• XLogP: 4.47
• TPSA: 60.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.36
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-5-(4-ethoxy-3-iodo-5-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126381810) is ethyl (5S)-5-(4-ethoxy-3-iodo-5-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-5-(4-ethoxy-3-iodo-5-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cc(I)c(OCC)c(OC)c1.

What is the InChIKey of ethyl (5S)-5-(4-ethoxy-3-iodo-5-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is FXCBUSGVOYTEIR-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21IN2O4S/c1-5-25-17-13(20)9-12(10-14(17)24-4)16-15(18(23)26-6-2)11(3)21-19-22(16)7-8-27-19/h7-10,16H,5-6H2,1-4H3/t16-/m0/s1.

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

ethyl (5S)-5-(4-ethoxy-3-iodo-5-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 500.36 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(4-ethoxy-3-iodo-5-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126381810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).