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

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

ethyl (2E)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 22303724) has the molecular formula C26H21Br2ClN2O4S and a molecular weight of 652.79 g/mol. Its IUPAC name is ethyl (2E)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2E)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	22303724
Molecular Formula	C26H21Br2ClN2O4S
Molecular Weight	652.79 g/mol
Exact Mass	649.93
IUPAC Name	ethyl (2E)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)C(c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc1Br
InChI	InChI=1S/C26H21Br2ClN2O4S/c1-4-10-35-23-18(27)11-15(12-19(23)28)13-20-24(32)31-22(16-6-8-17(29)9-7-16)21(25(33)34-5-2)14(3)30-26(31)36-20/h4,6-9,11-13,22H,1,5,10H2,2-3H3/b20-13+
InChIKey	LWVQKLSGQCWQNY-DEDYPNTBSA-N
XLogP	5.54
TPSA	69.89 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.79
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of ethyl (2E)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 22303724) is ethyl (2E)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)C(c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc1Br.

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

The InChIKey is LWVQKLSGQCWQNY-DEDYPNTBSA-N. The full InChI is InChI=1S/C26H21Br2ClN2O4S/c1-4-10-35-23-18(27)11-15(12-19(23)28)13-20-24(32)31-22(16-6-8-17(29)9-7-16)21(25(33)34-5-2)14(3)30-26(31)36-20/h4,6-9,11-13,22H,1,5,10H2,2-3H3/b20-13+.

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

ethyl (2E)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 652.79 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-5-(4-chlorophenyl)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 22303724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).