prop-2-enyl (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H32N2O7S — CID 6514596

About prop-2-enyl (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6514596) has the molecular formula C34H32N2O7S and a molecular weight of 612.70 g/mol. Its IUPAC name is prop-2-enyl (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6514596
• Molecular Formula: C34H32N2O7S
• Molecular Weight: 612.70 g/mol
• Exact Mass: 612.19
• IUPAC Name: prop-2-enyl (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2C1c1ccc(OCc2ccccc2)c(OC)c1
• InChI: InChI=1S/C34H32N2O7S/c1-5-16-42-33(39)30-21(3)35-34-36(32(38)29(44-34)18-23-12-14-25(37)27(17-23)41-6-2)31(30)24-13-15-26(28(19-24)40-4)43-20-22-10-8-7-9-11-22/h5,7-15,17-19,31,37H,1,6,16,20H2,2-4H3/b29-18-
• InChIKey: OTRPKWLXUXLHPG-MIXAMLLLSA-N
• XLogP: 4.66
• TPSA: 108.58 Ų
• H-Bond Donors: 1
• 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	4.66
H-Bond Donors ≤ 5	1
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 prop-2-enyl (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6514596) is prop-2-enyl (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2C1c1ccc(OCc2ccccc2)c(OC)c1.

What is the InChIKey of prop-2-enyl (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is OTRPKWLXUXLHPG-MIXAMLLLSA-N. The full InChI is InChI=1S/C34H32N2O7S/c1-5-16-42-33(39)30-21(3)35-34-36(32(38)29(44-34)18-23-12-14-25(37)27(17-23)41-6-2)31(30)24-13-15-26(28(19-24)40-4)43-20-22-10-8-7-9-11-22/h5,7-15,17-19,31,37H,1,6,16,20H2,2-4H3/b29-18-.

What are the key properties of prop-2-enyl (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

prop-2-enyl (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 612.70 g/mol, XLogP of 4.66, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6514596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).