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

C30H29N3O3S2 — CID 21206891

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

ethyl (2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21206891) has the molecular formula C30H29N3O3S2 and a molecular weight of 543.71 g/mol. Its IUPAC name is ethyl (2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21206891
• Molecular Formula: C30H29N3O3S2
• Molecular Weight: 543.71 g/mol
• Exact Mass: 543.17
• IUPAC Name: ethyl (2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCn1c(C)c(/C=c2/sc3n(c2=O)C(c2ccc(SC)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21
• InChI: InChI=1S/C30H29N3O3S2/c1-6-16-32-19(4)23(22-10-8-9-11-24(22)32)17-25-28(34)33-27(20-12-14-21(37-5)15-13-20)26(29(35)36-7-2)18(3)31-30(33)38-25/h6,8-15,17,27H,1,7,16H2,2-5H3/b25-17+
• InChIKey: CJCZOXCPJZMLSB-KOEQRZSOSA-N
• XLogP: 4.97
• TPSA: 65.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.71
LogP ≤ 5	4.97
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 (2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21206891) is ethyl (2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCn1c(C)c(/C=c2/sc3n(c2=O)C(c2ccc(SC)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21.

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

The InChIKey is CJCZOXCPJZMLSB-KOEQRZSOSA-N. The full InChI is InChI=1S/C30H29N3O3S2/c1-6-16-32-19(4)23(22-10-8-9-11-24(22)32)17-25-28(34)33-27(20-12-14-21(37-5)15-13-20)26(29(35)36-7-2)18(3)31-30(33)38-25/h6,8-15,17,27H,1,7,16H2,2-5H3/b25-17+.

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

ethyl (2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 543.71 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21206891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).