ethyl (5S)-5-[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C23H20ClIN2O3S — CID 126384998

About ethyl (5S)-5-[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-5-[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126384998) has the molecular formula C23H20ClIN2O3S and a molecular weight of 566.85 g/mol. Its IUPAC name is ethyl (5S)-5-[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126384998
• Molecular Formula: C23H20ClIN2O3S
• Molecular Weight: 566.85 g/mol
• Exact Mass: 565.99
• IUPAC Name: ethyl (5S)-5-[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2ccc(I)cc2)c(Cl)c1
• InChI: InChI=1S/C23H20ClIN2O3S/c1-3-29-22(28)20-14(2)26-23-27(10-11-31-23)21(20)16-6-9-19(18(24)12-16)30-13-15-4-7-17(25)8-5-15/h4-12,21H,3,13H2,1-2H3/t21-/m0/s1
• InChIKey: MTNTYTMBEZRYFX-NRFANRHFSA-N
• XLogP: 6.29
• TPSA: 51.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.85
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-5-[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126384998) is ethyl (5S)-5-[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-5-[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2ccc(I)cc2)c(Cl)c1.

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

The InChIKey is MTNTYTMBEZRYFX-NRFANRHFSA-N. The full InChI is InChI=1S/C23H20ClIN2O3S/c1-3-29-22(28)20-14(2)26-23-27(10-11-31-23)21(20)16-6-9-19(18(24)12-16)30-13-15-4-7-17(25)8-5-15/h4-12,21H,3,13H2,1-2H3/t21-/m0/s1.

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

ethyl (5S)-5-[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 566.85 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126384998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).