ethyl (2Z,5R)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl (2Z,5R)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124598058) has the molecular formula C29H31IN2O5S and a molecular weight of 646.55 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2Z,5R)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	124598058
Molecular Formula	C29H31IN2O5S
Molecular Weight	646.55 g/mol
Exact Mass	646.10
IUPAC Name	ethyl (2Z,5R)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3cc(I)c(O)c(OC)c3)c2=O)=N1
InChI	InChI=1S/C29H31IN2O5S/c1-6-8-21-24(28(35)37-7-2)25(19-11-9-18(10-12-19)16(3)4)32-27(34)23(38-29(32)31-21)15-17-13-20(30)26(33)22(14-17)36-5/h9-16,25,33H,6-8H2,1-5H3/b23-15-/t25-/m1/s1
InChIKey	VEOWRLYZUGLQNA-LWUPDDLQSA-N
XLogP	5.02
TPSA	90.12 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.55
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124598058) is ethyl (2Z,5R)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3cc(I)c(O)c(OC)c3)c2=O)=N1.

What is the InChIKey of ethyl (2Z,5R)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is VEOWRLYZUGLQNA-LWUPDDLQSA-N. The full InChI is InChI=1S/C29H31IN2O5S/c1-6-8-21-24(28(35)37-7-2)25(19-11-9-18(10-12-19)16(3)4)32-27(34)23(38-29(32)31-21)15-17-13-20(30)26(33)22(14-17)36-5/h9-16,25,33H,6-8H2,1-5H3/b23-15-/t25-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 646.55 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124598058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).