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

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

ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126048201) has the molecular formula C29H27Br2ClN2O5S and a molecular weight of 710.87 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	126048201
Molecular Formula	C29H27Br2ClN2O5S
Molecular Weight	710.87 g/mol
Exact Mass	707.97
IUPAC Name	ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1Br
InChI	InChI=1S/C29H27Br2ClN2O5S/c1-5-8-21-24(28(36)38-7-3)25(18-15-17(32)9-10-22(18)37-4)34-27(35)23(40-29(34)33-21)14-16-12-19(30)26(20(31)13-16)39-11-6-2/h6,9-10,12-15,25H,2,5,7-8,11H2,1,3-4H3/b23-14+/t25-/m0/s1
InChIKey	VPIGXHBDWONZDW-ZDGAQAAHSA-N
XLogP	6.33
TPSA	79.12 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.87
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126048201) is ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1Br.

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

The InChIKey is VPIGXHBDWONZDW-ZDGAQAAHSA-N. The full InChI is InChI=1S/C29H27Br2ClN2O5S/c1-5-8-21-24(28(36)38-7-3)25(18-15-17(32)9-10-22(18)37-4)34-27(35)23(40-29(34)33-21)14-16-12-19(30)26(20(31)13-16)39-11-6-2/h6,9-10,12-15,25H,2,5,7-8,11H2,1,3-4H3/b23-14+/t25-/m0/s1.

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

ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 710.87 g/mol, XLogP of 6.33, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126048201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).