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

C30H29N3O5S — CID 2293800

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

ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2293800) has the molecular formula C30H29N3O5S and a molecular weight of 543.65 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-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 (2Z,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2293800
• Molecular Formula: C30H29N3O5S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.18
• IUPAC Name: ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)c2ccccc21
• InChI: InChI=1S/C30H29N3O5S/c1-6-14-32-17-19(21-10-8-9-11-23(21)32)15-25-28(34)33-27(22-16-20(36-4)12-13-24(22)37-5)26(29(35)38-7-2)18(3)31-30(33)39-25/h6,8-13,15-17,27H,1,7,14H2,2-5H3/b25-15-/t27-/m0/s1
• InChIKey: XDBGBOICPVYZDM-MFCBUNOESA-N
• XLogP: 3.96
• TPSA: 84.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-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 (2Z,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2293800) is ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-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 (2Z,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-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 (2Z,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)c2ccccc21.

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

The InChIKey is XDBGBOICPVYZDM-MFCBUNOESA-N. The full InChI is InChI=1S/C30H29N3O5S/c1-6-14-32-17-19(21-10-8-9-11-23(21)32)15-25-28(34)33-27(22-16-20(36-4)12-13-24(22)37-5)26(29(35)38-7-2)18(3)31-30(33)39-25/h6,8-13,15-17,27H,1,7,14H2,2-5H3/b25-15-/t27-/m0/s1.

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

ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-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 543.65 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-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 2293800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).