ethyl 5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-2-[(2-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H30N2O6S — CID 5202886

About ethyl 5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-2-[(2-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-2-[(2-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5202886) has the molecular formula C30H30N2O6S and a molecular weight of 546.65 g/mol. Its IUPAC name is ethyl 5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-2-[(2-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-2-[(2-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5202886
• Molecular Formula: C30H30N2O6S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.18
• IUPAC Name: ethyl 5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-2-[(2-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C#CCOc1ccccc1C=c1sc2n(c1=O)C(c1ccc(OC(C)C)c(OC)c1)C(C(=O)OCC)=C(C)N=2
• InChI: InChI=1S/C30H30N2O6S/c1-7-15-37-22-12-10-9-11-20(22)17-25-28(33)32-27(21-13-14-23(38-18(3)4)24(16-21)35-6)26(29(34)36-8-2)19(5)31-30(32)39-25/h1,9-14,16-18,27H,8,15H2,2-6H3
• InChIKey: XIAYEGGVKLYXFX-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-2-[(2-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5202886) is ethyl 5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-2-[(2-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-2-[(2-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C#CCOc1ccccc1C=c1sc2n(c1=O)C(c1ccc(OC(C)C)c(OC)c1)C(C(=O)OCC)=C(C)N=2.

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

The InChIKey is XIAYEGGVKLYXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6S/c1-7-15-37-22-12-10-9-11-20(22)17-25-28(33)32-27(21-13-14-23(38-18(3)4)24(16-21)35-6)26(29(34)36-8-2)19(5)31-30(32)39-25/h1,9-14,16-18,27H,8,15H2,2-6H3.

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

ethyl 5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-2-[(2-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 546.65 g/mol, XLogP of 3.61, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-2-[(2-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5202886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).