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

C29H30N2O4S — CID 124548225

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

ethyl (2Z,5R)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(2-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124548225) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is ethyl (2Z,5R)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(2-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(2-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124548225
• Molecular Formula: C29H30N2O4S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.19
• IUPAC Name: ethyl (2Z,5R)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(2-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(C(C)C)cc1)C(C(=O)OCC)=C(C)N=2
• InChI: InChI=1S/C29H30N2O4S/c1-6-16-35-23-11-9-8-10-22(23)17-24-27(32)31-26(21-14-12-20(13-15-21)18(3)4)25(28(33)34-7-2)19(5)30-29(31)36-24/h6,8-15,17-18,26H,1,7,16H2,2-5H3/b24-17-/t26-/m1/s1
• InChIKey: DZACQXJZWAKEIO-KDSDTBODSA-N
• XLogP: 4.49
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(2-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124548225) is ethyl (2Z,5R)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(2-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(2-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(C(C)C)cc1)C(C(=O)OCC)=C(C)N=2.

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

The InChIKey is DZACQXJZWAKEIO-KDSDTBODSA-N. The full InChI is InChI=1S/C29H30N2O4S/c1-6-16-35-23-11-9-8-10-22(23)17-24-27(32)31-26(21-14-12-20(13-15-21)18(3)4)25(28(33)34-7-2)19(5)30-29(31)36-24/h6,8-15,17-18,26H,1,7,16H2,2-5H3/b24-17-/t26-/m1/s1.

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

ethyl (2Z,5R)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(2-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 502.64 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(2-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124548225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).