methyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About methyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5190217) has the molecular formula C36H32N4O8S and a molecular weight of 680.74 g/mol. Its IUPAC name is methyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	methyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	5190217
Molecular Formula	C36H32N4O8S
Molecular Weight	680.74 g/mol
Exact Mass	680.19
IUPAC Name	methyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	COC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(OC)c(OC)c3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1
InChI	InChI=1S/C36H32N4O8S/c1-20-31(35(43)47-6)33(23-13-15-27(48-21(2)41)29(17-23)46-5)40-34(42)30(49-36(40)37-20)18-24-19-39(25-10-8-7-9-11-25)38-32(24)22-12-14-26(44-3)28(16-22)45-4/h7-19,33H,1-6H3
InChIKey	UGGJBSCOIMRPGI-UHFFFAOYSA-N
XLogP	4.21
TPSA	132.47 Å²
H-Bond Donors
H-Bond Acceptors	13
Rotatable Bonds	9
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.74
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of methyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5190217) is methyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(OC)c(OC)c3)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1.

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

The InChIKey is UGGJBSCOIMRPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O8S/c1-20-31(35(43)47-6)33(23-13-15-27(48-21(2)41)29(17-23)46-5)40-34(42)30(49-36(40)37-20)18-24-19-39(25-10-8-7-9-11-25)38-32(24)22-12-14-26(44-3)28(16-22)45-4/h7-19,33H,1-6H3.

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

methyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 680.74 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5190217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).