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

C28H23N3O3S — CID 126051679

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

methyl (2E,5S)-7-ethyl-3-oxo-5-phenyl-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126051679) has the molecular formula C28H23N3O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is methyl (2E,5S)-7-ethyl-3-oxo-5-phenyl-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5S)-7-ethyl-3-oxo-5-phenyl-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126051679
• Molecular Formula: C28H23N3O3S
• Molecular Weight: 481.58 g/mol
• Exact Mass: 481.15
• IUPAC Name: methyl (2E,5S)-7-ethyl-3-oxo-5-phenyl-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C#CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c2ccccc21
• InChI: InChI=1S/C28H23N3O3S/c1-4-15-30-17-19(20-13-9-10-14-22(20)30)16-23-26(32)31-25(18-11-7-6-8-12-18)24(27(33)34-3)21(5-2)29-28(31)35-23/h1,6-14,16-17,25H,5,15H2,2-3H3/b23-16+/t25-/m0/s1
• InChIKey: IFXLZSDSFPZFTJ-ZMIGGIFCSA-N
• XLogP: 3.39
• TPSA: 65.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.58
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2E,5S)-7-ethyl-3-oxo-5-phenyl-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126051679) is methyl (2E,5S)-7-ethyl-3-oxo-5-phenyl-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2E,5S)-7-ethyl-3-oxo-5-phenyl-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C#CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c2ccccc21.

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

The InChIKey is IFXLZSDSFPZFTJ-ZMIGGIFCSA-N. The full InChI is InChI=1S/C28H23N3O3S/c1-4-15-30-17-19(20-13-9-10-14-22(20)30)16-23-26(32)31-25(18-11-7-6-8-12-18)24(27(33)34-3)21(5-2)29-28(31)35-23/h1,6-14,16-17,25H,5,15H2,2-3H3/b23-16+/t25-/m0/s1.

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

methyl (2E,5S)-7-ethyl-3-oxo-5-phenyl-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 481.58 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5S)-7-ethyl-3-oxo-5-phenyl-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126051679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).