ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-2-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H32N2O7S — CID 126344027

About ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-2-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-2-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126344027) has the molecular formula C34H32N2O7S and a molecular weight of 612.70 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-2-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-2-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126344027
• Molecular Formula: C34H32N2O7S
• Molecular Weight: 612.70 g/mol
• Exact Mass: 612.19
• IUPAC Name: ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-2-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC
• InChI: InChI=1S/C34H32N2O7S/c1-6-18-43-31-23(14-11-15-25(31)40-4)20-27-32(37)36-30(22-16-17-24(39-3)26(19-22)41-5)28(33(38)42-7-2)29(35-34(36)44-27)21-12-9-8-10-13-21/h6,8-17,19-20,30H,1,7,18H2,2-5H3/b27-20-/t30-/m1/s1
• InChIKey: YWEUXWBHPKNNBB-LBLGWMPZSA-N
• XLogP: 4.53
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.70
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-2-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126344027) is ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-2-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-2-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC.

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

The InChIKey is YWEUXWBHPKNNBB-LBLGWMPZSA-N. The full InChI is InChI=1S/C34H32N2O7S/c1-6-18-43-31-23(14-11-15-25(31)40-4)20-27-32(37)36-30(22-16-17-24(39-3)26(19-22)41-5)28(33(38)42-7-2)29(35-34(36)44-27)21-12-9-8-10-13-21/h6,8-17,19-20,30H,1,7,18H2,2-5H3/b27-20-/t30-/m1/s1.

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

ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-2-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 612.70 g/mol, XLogP of 4.53, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-2-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126344027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).