ethyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H27N3O3S2 — CID 2870984

About ethyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2870984) has the molecular formula C29H27N3O3S2 and a molecular weight of 529.69 g/mol. Its IUPAC name is ethyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2870984
• Molecular Formula: C29H27N3O3S2
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.15
• IUPAC Name: ethyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCn1cc(C=c2sc3n(c2=O)C(c2ccc(SC)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21
• InChI: InChI=1S/C29H27N3O3S2/c1-5-15-31-17-20(22-9-7-8-10-23(22)31)16-24-27(33)32-26(19-11-13-21(36-4)14-12-19)25(28(34)35-6-2)18(3)30-29(32)37-24/h5,7-14,16-17,26H,1,6,15H2,2-4H3
• InChIKey: DFJGZFHHEAFSEC-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 65.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	4.66
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-5-(4-methylsulfanylphenyl)-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2870984) is ethyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCn1cc(C=c2sc3n(c2=O)C(c2ccc(SC)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21.

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

The InChIKey is DFJGZFHHEAFSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3S2/c1-5-15-31-17-20(22-9-7-8-10-23(22)31)16-24-27(33)32-26(19-11-13-21(36-4)14-12-19)25(28(34)35-6-2)18(3)30-29(32)37-24/h5,7-14,16-17,26H,1,6,15H2,2-4H3.

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

ethyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 529.69 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2870984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).