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

C33H32N2O5S — CID 98094026

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

methyl (2Z,5R)-2-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98094026) has the molecular formula C33H32N2O5S and a molecular weight of 568.70 g/mol. Its IUPAC name is methyl (2Z,5R)-2-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5R)-2-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98094026
• Molecular Formula: C33H32N2O5S
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.20
• IUPAC Name: methyl (2Z,5R)-2-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCc3ccccc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C33H32N2O5S/c1-20(2)23-14-16-24(17-15-23)29-28(32(37)39-5)21(3)34-33-35(29)31(36)27(41-33)18-25-12-9-13-26(38-4)30(25)40-19-22-10-7-6-8-11-22/h6-18,20,29H,19H2,1-5H3/b27-18-/t29-/m1/s1
• InChIKey: CWLIHJMWTLDFFK-LAUBZIAYSA-N
• XLogP: 5.12
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (2Z,5R)-2-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98094026) is methyl (2Z,5R)-2-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2Z,5R)-2-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCc3ccccc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1.

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

The InChIKey is CWLIHJMWTLDFFK-LAUBZIAYSA-N. The full InChI is InChI=1S/C33H32N2O5S/c1-20(2)23-14-16-24(17-15-23)29-28(32(37)39-5)21(3)34-33-35(29)31(36)27(41-33)18-25-12-9-13-26(38-4)30(25)40-19-22-10-7-6-8-11-22/h6-18,20,29H,19H2,1-5H3/b27-18-/t29-/m1/s1.

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

methyl (2Z,5R)-2-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 568.70 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5R)-2-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98094026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).