ethyl 7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H23N3O3S2 — CID 2871610

About ethyl 7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2871610) has the molecular formula C26H23N3O3S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is ethyl 7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2871610
• Molecular Formula: C26H23N3O3S2
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.12
• IUPAC Name: ethyl 7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCn1cc(C=c2sc3n(c2=O)C(c2cccs2)C(C(=O)OCC)=C(C)N=3)c2ccccc21
• InChI: InChI=1S/C26H23N3O3S2/c1-4-12-28-15-17(18-9-6-7-10-19(18)28)14-21-24(30)29-23(20-11-8-13-33-20)22(25(31)32-5-2)16(3)27-26(29)34-21/h4,6-11,13-15,23H,1,5,12H2,2-3H3
• InChIKey: JMPQVFBPWMOXMT-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 65.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2871610) is ethyl 7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCn1cc(C=c2sc3n(c2=O)C(c2cccs2)C(C(=O)OCC)=C(C)N=3)c2ccccc21.

What is the InChIKey of ethyl 7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is JMPQVFBPWMOXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S2/c1-4-12-28-15-17(18-9-6-7-10-19(18)28)14-21-24(30)29-23(20-11-8-13-33-20)22(25(31)32-5-2)16(3)27-26(29)34-21/h4,6-11,13-15,23H,1,5,12H2,2-3H3.

What are the key properties of ethyl 7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 489.62 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2871610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).