ethyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5194657) has the molecular formula C38H34N4O7S and a molecular weight of 690.78 g/mol. Its IUPAC name is ethyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	5194657
Molecular Formula	C38H34N4O7S
Molecular Weight	690.78 g/mol
Exact Mass	690.21
IUPAC Name	ethyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3n(c2=O)C(c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1
InChI	InChI=1S/C38H34N4O7S/c1-6-19-48-29-16-13-25(14-17-29)34-27(22-41(40-34)28-11-9-8-10-12-28)21-32-36(44)42-35(26-15-18-30(49-24(4)43)31(20-26)46-5)33(37(45)47-7-2)23(3)39-38(42)50-32/h6,8-18,20-22,35H,1,7,19H2,2-5H3
InChIKey	OOEXGZQEJORTJM-UHFFFAOYSA-N
XLogP	5.15
TPSA	123.24 Å²
H-Bond Donors
H-Bond Acceptors	12
Rotatable Bonds	11
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.78
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of ethyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5194657) is ethyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3n(c2=O)C(c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1.

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

The InChIKey is OOEXGZQEJORTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4O7S/c1-6-19-48-29-16-13-25(14-17-29)34-27(22-41(40-34)28-11-9-8-10-12-28)21-32-36(44)42-35(26-15-18-30(49-24(4)43)31(20-26)46-5)33(37(45)47-7-2)23(3)39-38(42)50-32/h6,8-18,20-22,35H,1,7,19H2,2-5H3.

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

ethyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 690.78 g/mol, XLogP of 5.15, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5194657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).