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

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

methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6535903) has the molecular formula C38H36N4O7S and a molecular weight of 692.79 g/mol. Its IUPAC name is methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]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-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	6535903
Molecular Formula	C38H36N4O7S
Molecular Weight	692.79 g/mol
Exact Mass	692.23
IUPAC Name	methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3n(c2=O)C(c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OC)=C(C)N=3)cc1
InChI	InChI=1S/C38H36N4O7S/c1-6-7-19-48-29-16-13-25(14-17-29)34-27(22-41(40-34)28-11-9-8-10-12-28)21-32-36(44)42-35(33(37(45)47-5)23(2)39-38(42)50-32)26-15-18-30(49-24(3)43)31(20-26)46-4/h8-18,20-22,35H,6-7,19H2,1-5H3/b32-21-
InChIKey	GRYZWNINSYNEEU-QXPFVDMISA-N
XLogP	5.37
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	692.79
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]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-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6535903) is methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-butoxyphenyl)-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 (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]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-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3n(c2=O)C(c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OC)=C(C)N=3)cc1.

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

The InChIKey is GRYZWNINSYNEEU-QXPFVDMISA-N. The full InChI is InChI=1S/C38H36N4O7S/c1-6-7-19-48-29-16-13-25(14-17-29)34-27(22-41(40-34)28-11-9-8-10-12-28)21-32-36(44)42-35(33(37(45)47-5)23(2)39-38(42)50-32)26-15-18-30(49-24(3)43)31(20-26)46-4/h8-18,20-22,35H,6-7,19H2,1-5H3/b32-21-.

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

methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 692.79 g/mol, XLogP of 5.37, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6535903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).