ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124600826) has the molecular formula C35H34N2O8S and a molecular weight of 642.73 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	124600826
Molecular Formula	C35H34N2O8S
Molecular Weight	642.73 g/mol
Exact Mass	642.20
IUPAC Name	ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OC(=O)c4ccc(OC)cc4)cc3)c2=O)=N1
InChI	InChI=1S/C35H34N2O8S/c1-6-8-27-30(34(40)44-7-2)31(26-20-25(42-4)17-18-28(26)43-5)37-32(38)29(46-35(37)36-27)19-21-9-13-24(14-10-21)45-33(39)22-11-15-23(41-3)16-12-22/h9-20,31H,6-8H2,1-5H3/b29-19-/t31-/m1/s1
InChIKey	XBIMGLXOIHTJOP-WOSHRIRTSA-N
XLogP	4.82
TPSA	114.65 Å²
H-Bond Donors
H-Bond Acceptors	11
Rotatable Bonds	11
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.73
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124600826) is ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OC(=O)c4ccc(OC)cc4)cc3)c2=O)=N1.

What is the InChIKey of ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is XBIMGLXOIHTJOP-WOSHRIRTSA-N. The full InChI is InChI=1S/C35H34N2O8S/c1-6-8-27-30(34(40)44-7-2)31(26-20-25(42-4)17-18-28(26)43-5)37-32(38)29(46-35(37)36-27)19-21-9-13-24(14-10-21)45-33(39)22-11-15-23(41-3)16-12-22/h9-20,31H,6-8H2,1-5H3/b29-19-/t31-/m1/s1.

What are the key properties of ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 642.73 g/mol, XLogP of 4.82, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124600826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).