ethyl (2E,5S)-2-[(4-bromo-5-iodofuran-2-yl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl (2E,5S)-2-[(4-bromo-5-iodofuran-2-yl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[(4-bromo-5-iodofuran-2-yl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126043208) has the molecular formula C24H21Br2IN2O5S and a molecular weight of 736.22 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(4-bromo-5-iodofuran-2-yl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2E,5S)-2-[(4-bromo-5-iodofuran-2-yl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	126043208
Molecular Formula	C24H21Br2IN2O5S
Molecular Weight	736.22 g/mol
Exact Mass	733.86
IUPAC Name	ethyl (2E,5S)-2-[(4-bromo-5-iodofuran-2-yl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3cc(Br)c(I)o3)c2=O)=N1
InChI	InChI=1S/C24H21Br2IN2O5S/c1-4-6-16-19(23(31)33-5-2)20(14-9-12(25)7-8-17(14)32-3)29-22(30)18(35-24(29)28-16)11-13-10-15(26)21(27)34-13/h7-11,20H,4-6H2,1-3H3/b18-11+/t20-/m0/s1
InChIKey	BKWIBSFYNDDHTE-OBXYEHHASA-N
XLogP	5.31
TPSA	83.03 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.22
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
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 (2E,5S)-2-[(4-bromo-5-iodofuran-2-yl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[(4-bromo-5-iodofuran-2-yl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126043208) is ethyl (2E,5S)-2-[(4-bromo-5-iodofuran-2-yl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-2-[(4-bromo-5-iodofuran-2-yl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-2-[(4-bromo-5-iodofuran-2-yl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3cc(Br)c(I)o3)c2=O)=N1.

What is the InChIKey of ethyl (2E,5S)-2-[(4-bromo-5-iodofuran-2-yl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is BKWIBSFYNDDHTE-OBXYEHHASA-N. The full InChI is InChI=1S/C24H21Br2IN2O5S/c1-4-6-16-19(23(31)33-5-2)20(14-9-12(25)7-8-17(14)32-3)29-22(30)18(35-24(29)28-16)11-13-10-15(26)21(27)34-13/h7-11,20H,4-6H2,1-3H3/b18-11+/t20-/m0/s1.

What are the key properties of ethyl (2E,5S)-2-[(4-bromo-5-iodofuran-2-yl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-2-[(4-bromo-5-iodofuran-2-yl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 736.22 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(4-bromo-5-iodofuran-2-yl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126043208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).