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

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

methyl (2Z)-2-[(4-butoxy-3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6536376) has the molecular formula C28H30N2O6S and a molecular weight of 522.62 g/mol. Its IUPAC name is methyl (2Z)-2-[(4-butoxy-3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	methyl (2Z)-2-[(4-butoxy-3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	6536376
Molecular Formula	C28H30N2O6S
Molecular Weight	522.62 g/mol
Exact Mass	522.18
IUPAC Name	methyl (2Z)-2-[(4-butoxy-3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCCCOc1ccc(/C=c2\sc3n(c2=O)C(c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)cc1OC
InChI	InChI=1S/C28H30N2O6S/c1-6-7-14-36-21-13-8-18(15-22(21)34-4)16-23-26(31)30-25(19-9-11-20(33-3)12-10-19)24(27(32)35-5)17(2)29-28(30)37-23/h8-13,15-16,25H,6-7,14H2,1-5H3/b23-16-
InChIKey	OPAIFRGHAAIKNS-KQWNVCNZSA-N
XLogP	3.60
TPSA	88.35 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	9
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of methyl (2Z)-2-[(4-butoxy-3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6536376) is methyl (2Z)-2-[(4-butoxy-3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2Z)-2-[(4-butoxy-3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCCOc1ccc(/C=c2\sc3n(c2=O)C(c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)cc1OC.

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

The InChIKey is OPAIFRGHAAIKNS-KQWNVCNZSA-N. The full InChI is InChI=1S/C28H30N2O6S/c1-6-7-14-36-21-13-8-18(15-22(21)34-4)16-23-26(31)30-25(19-9-11-20(33-3)12-10-19)24(27(32)35-5)17(2)29-28(30)37-23/h8-13,15-16,25H,6-7,14H2,1-5H3/b23-16-.

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

methyl (2Z)-2-[(4-butoxy-3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 522.62 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-2-[(4-butoxy-3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6536376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).