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

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

methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-butoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6523200) has the molecular formula C30H32N2O8S and a molecular weight of 580.66 g/mol. Its IUPAC name is methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-butoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-butoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	6523200
Molecular Formula	C30H32N2O8S
Molecular Weight	580.66 g/mol
Exact Mass	580.19
IUPAC Name	methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-butoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCCCOc1ccc(/C=c2\sc3n(c2=O)C(c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OC)=C(C)N=3)cc1OC
InChI	InChI=1S/C30H32N2O8S/c1-7-8-13-39-21-11-9-19(14-23(21)36-4)15-25-28(34)32-27(26(29(35)38-6)17(2)31-30(32)41-25)20-10-12-22(40-18(3)33)24(16-20)37-5/h9-12,14-16,27H,7-8,13H2,1-6H3/b25-15-
InChIKey	FIWBQEPTJVYDJV-MYYYXRDXSA-N
XLogP	3.53
TPSA	114.65 Å²
H-Bond Donors
H-Bond Acceptors	11
Rotatable Bonds	10
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-butoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6523200) is methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-butoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-butoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCCOc1ccc(/C=c2\sc3n(c2=O)C(c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OC)=C(C)N=3)cc1OC.

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

The InChIKey is FIWBQEPTJVYDJV-MYYYXRDXSA-N. The full InChI is InChI=1S/C30H32N2O8S/c1-7-8-13-39-21-11-9-19(14-23(21)36-4)15-25-28(34)32-27(26(29(35)38-6)17(2)31-30(32)41-25)20-10-12-22(40-18(3)33)24(16-20)37-5/h9-12,14-16,27H,7-8,13H2,1-6H3/b25-15-.

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

methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-butoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 580.66 g/mol, XLogP of 3.53, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-butoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6523200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).