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

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

ethyl (2E,5S)-5-(4-hydroxyphenyl)-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2246959) has the molecular formula C23H19IN2O4S and a molecular weight of 546.39 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(4-hydroxyphenyl)-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2E,5S)-5-(4-hydroxyphenyl)-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	2246959
Molecular Formula	C23H19IN2O4S
Molecular Weight	546.39 g/mol
Exact Mass	546.01
IUPAC Name	ethyl (2E,5S)-5-(4-hydroxyphenyl)-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)cc3)c(=O)n2[C@H]1c1ccc(O)cc1
InChI	InChI=1S/C23H19IN2O4S/c1-3-30-22(29)19-13(2)25-23-26(20(19)15-6-10-17(27)11-7-15)21(28)18(31-23)12-14-4-8-16(24)9-5-14/h4-12,20,27H,3H2,1-2H3/b18-12+/t20-/m0/s1
InChIKey	RQPBBAKURGUGNY-YWFITGJYSA-N
XLogP	3.11
TPSA	80.89 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.39
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-5-(4-hydroxyphenyl)-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2246959) is ethyl (2E,5S)-5-(4-hydroxyphenyl)-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(4-hydroxyphenyl)-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)cc3)c(=O)n2[C@H]1c1ccc(O)cc1.

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

The InChIKey is RQPBBAKURGUGNY-YWFITGJYSA-N. The full InChI is InChI=1S/C23H19IN2O4S/c1-3-30-22(29)19-13(2)25-23-26(20(19)15-6-10-17(27)11-7-15)21(28)18(31-23)12-14-4-8-16(24)9-5-14/h4-12,20,27H,3H2,1-2H3/b18-12+/t20-/m0/s1.

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

ethyl (2E,5S)-5-(4-hydroxyphenyl)-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 546.39 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(4-hydroxyphenyl)-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2246959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).