ethyl 2-[[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl 2-[[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 2-[[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4028647) has the molecular formula C35H36N2O7S and a molecular weight of 628.75 g/mol. Its IUPAC name is ethyl 2-[[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl 2-[[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	4028647
Molecular Formula	C35H36N2O7S
Molecular Weight	628.75 g/mol
Exact Mass	628.22
IUPAC Name	ethyl 2-[[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCCOc4ccccc4C)c(OCC)c3)c(=O)n2C1c1ccc(OC)cc1
InChI	InChI=1S/C35H36N2O7S/c1-6-41-29-20-24(12-17-28(29)44-19-18-43-27-11-9-8-10-22(27)3)21-30-33(38)37-32(25-13-15-26(40-5)16-14-25)31(34(39)42-7-2)23(4)36-35(37)45-30/h8-17,20-21,32H,6-7,18-19H2,1-5H3
InChIKey	PEYWZYDMYPSGBJ-UHFFFAOYSA-N
XLogP	4.97
TPSA	97.58 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	12
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.75
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4028647) is ethyl 2-[[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCCOc4ccccc4C)c(OCC)c3)c(=O)n2C1c1ccc(OC)cc1.

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

The InChIKey is PEYWZYDMYPSGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O7S/c1-6-41-29-20-24(12-17-28(29)44-19-18-43-27-11-9-8-10-22(27)3)21-30-33(38)37-32(25-13-15-26(40-5)16-14-25)31(34(39)42-7-2)23(4)36-35(37)45-30/h8-17,20-21,32H,6-7,18-19H2,1-5H3.

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

ethyl 2-[[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 628.75 g/mol, XLogP of 4.97, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4028647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).