propan-2-yl (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

C34H34N2O7S — CID 6514593

About propan-2-yl (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

propan-2-yl (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 6514593) has the molecular formula C34H34N2O7S and a molecular weight of 614.72 g/mol. Its IUPAC name is propan-2-yl (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: propan-2-yl (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: 6514593
• Molecular Formula: C34H34N2O7S
• Molecular Weight: 614.72 g/mol
• Exact Mass: 614.21
• IUPAC Name: propan-2-yl (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: CCOc1cc(/C=c2\sc3n(c2=O)C(c2ccc(OCc4ccccc4)c(OC)c2)C(C(=O)OC(C)C)=C(C)N=3)ccc1O
• InChI: InChI=1S/C34H34N2O7S/c1-6-41-27-16-23(12-14-25(27)37)17-29-32(38)36-31(30(33(39)43-20(2)3)21(4)35-34(36)44-29)24-13-15-26(28(18-24)40-5)42-19-22-10-8-7-9-11-22/h7-18,20,31,37H,6,19H2,1-5H3/b29-17-
• InChIKey: CUUBOHLVKBAOKF-RHANQZHGSA-N
• XLogP: 4.88
• TPSA: 108.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.72
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (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 propan-2-yl (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 6514593) is propan-2-yl (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 propan-2-yl (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 propan-2-yl (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 CCOc1cc(/C=c2\sc3n(c2=O)C(c2ccc(OCc4ccccc4)c(OC)c2)C(C(=O)OC(C)C)=C(C)N=3)ccc1O.

What is the InChIKey of propan-2-yl (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 CUUBOHLVKBAOKF-RHANQZHGSA-N. The full InChI is InChI=1S/C34H34N2O7S/c1-6-41-27-16-23(12-14-25(27)37)17-29-32(38)36-31(30(33(39)43-20(2)3)21(4)35-34(36)44-29)24-13-15-26(28(18-24)40-5)42-19-22-10-8-7-9-11-22/h7-18,20,31,37H,6,19H2,1-5H3/b29-17-.

What are the key properties of propan-2-yl (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?

propan-2-yl (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 614.72 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (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 6514593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).