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

C35H36N2O7S — CID 6168346

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

2-methylpropyl (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6168346) has the molecular formula C35H36N2O7S and a molecular weight of 628.75 g/mol. Its IUPAC name is 2-methylpropyl (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6168346
• Molecular Formula: C35H36N2O7S
• Molecular Weight: 628.75 g/mol
• Exact Mass: 628.22
• IUPAC Name: 2-methylpropyl (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1ccc(/C=c2\sc3n(c2=O)C(c2ccc(OCc4ccccc4)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)cc1OC
• InChI: InChI=1S/C35H36N2O7S/c1-21(2)19-44-34(39)31-22(3)36-35-37(33(38)30(45-35)17-24-12-14-26(40-4)28(16-24)41-5)32(31)25-13-15-27(29(18-25)42-6)43-20-23-10-8-7-9-11-23/h7-18,21,32H,19-20H2,1-6H3/b30-17-
• InChIKey: WFIDABGSWBNBCF-LQNQUEJISA-N
• XLogP: 5.04
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.75
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methylpropyl (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6168346) is 2-methylpropyl (2Z)-2-[(3,4-dimethoxyphenyl)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 2-methylpropyl (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methylpropyl (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc(/C=c2\sc3n(c2=O)C(c2ccc(OCc4ccccc4)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)cc1OC.

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

The InChIKey is WFIDABGSWBNBCF-LQNQUEJISA-N. The full InChI is InChI=1S/C35H36N2O7S/c1-21(2)19-44-34(39)31-22(3)36-35-37(33(38)30(45-35)17-24-12-14-26(40-4)28(16-24)41-5)32(31)25-13-15-27(29(18-25)42-6)43-20-23-10-8-7-9-11-23/h7-18,21,32H,19-20H2,1-6H3/b30-17-.

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

2-methylpropyl (2Z)-2-[(3,4-dimethoxyphenyl)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 628.75 g/mol, XLogP of 5.04, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (2Z)-2-[(3,4-dimethoxyphenyl)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 6168346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).