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

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

ethyl (2E,5S)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124600467) has the molecular formula C27H24I2N2O5S and a molecular weight of 742.37 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2E,5S)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	124600467
Molecular Formula	C27H24I2N2O5S
Molecular Weight	742.37 g/mol
Exact Mass	741.95
IUPAC Name	ethyl (2E,5S)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)cc1I
InChI	InChI=1S/C27H24I2N2O5S/c1-5-11-36-24-18(28)12-16(13-19(24)29)14-21-25(32)31-23(17-9-7-8-10-20(17)34-4)22(26(33)35-6-2)15(3)30-27(31)37-21/h5,7-10,12-14,23H,1,6,11H2,2-4H3/b21-14+/t23-/m0/s1
InChIKey	CWMOHQSEJTWIIZ-YJADQXIJSA-N
XLogP	4.58
TPSA	79.12 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	742.37
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124600467) is ethyl (2E,5S)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)cc1I.

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

The InChIKey is CWMOHQSEJTWIIZ-YJADQXIJSA-N. The full InChI is InChI=1S/C27H24I2N2O5S/c1-5-11-36-24-18(28)12-16(13-19(24)29)14-21-25(32)31-23(17-9-7-8-10-20(17)34-4)22(26(33)35-6-2)15(3)30-27(31)37-21/h5,7-10,12-14,23H,1,6,11H2,2-4H3/b21-14+/t23-/m0/s1.

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

ethyl (2E,5S)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 742.37 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124600467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).