acetic acid;prop-2-enyl (2E)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About acetic acid;prop-2-enyl (2E)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

acetic acid;prop-2-enyl (2E)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 56684044) has the molecular formula C39H38N4O7S and a molecular weight of 706.82 g/mol. Its IUPAC name is acetic acid;prop-2-enyl (2E)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	acetic acid;prop-2-enyl (2E)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	56684044
Molecular Formula	C39H38N4O7S
Molecular Weight	706.82 g/mol
Exact Mass	706.25
IUPAC Name	acetic acid;prop-2-enyl (2E)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCCC)cc3)c(=O)n2C1c1ccc(OC)cc1.CC(=O)O
InChI	InChI=1S/C37H34N4O5S.C2H4O2/c1-5-20-45-30-18-12-25(13-19-30)33-27(23-40(39-33)28-10-8-7-9-11-28)22-31-35(42)41-34(26-14-16-29(44-4)17-15-26)32(36(43)46-21-6-2)24(3)38-37(41)47-31;1-2(3)4/h6-19,22-23,34H,2,5,20-21H2,1,3-4H3;1H3,(H,3,4)/b31-22+;
InChIKey	PANKHBHLQLRWAK-OZCCWUSDSA-N
XLogP	5.71
TPSA	134.24 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	11
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.82
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of acetic acid;prop-2-enyl (2E)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of acetic acid;prop-2-enyl (2E)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 56684044) is acetic acid;prop-2-enyl (2E)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for acetic acid;prop-2-enyl (2E)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for acetic acid;prop-2-enyl (2E)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCCC)cc3)c(=O)n2C1c1ccc(OC)cc1.CC(=O)O.

What is the InChIKey of acetic acid;prop-2-enyl (2E)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is PANKHBHLQLRWAK-OZCCWUSDSA-N. The full InChI is InChI=1S/C37H34N4O5S.C2H4O2/c1-5-20-45-30-18-12-25(13-19-30)33-27(23-40(39-33)28-10-8-7-9-11-28)22-31-35(42)41-34(26-14-16-29(44-4)17-15-26)32(36(43)46-21-6-2)24(3)38-37(41)47-31;1-2(3)4/h6-19,22-23,34H,2,5,20-21H2,1,3-4H3;1H3,(H,3,4)/b31-22+;.

What are the key properties of acetic acid;prop-2-enyl (2E)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

acetic acid;prop-2-enyl (2E)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 706.82 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;prop-2-enyl (2E)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 56684044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).