ethyl (2E,5S)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H33N3O3S2 — CID 126068834

About ethyl (2E,5S)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126068834) has the molecular formula C34H33N3O3S2 and a molecular weight of 595.79 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126068834
• Molecular Formula: C34H33N3O3S2
• Molecular Weight: 595.79 g/mol
• Exact Mass: 595.20
• IUPAC Name: ethyl (2E,5S)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(N4CCCC4)c(C)c3)c(=O)n2[C@H]1c1ccc(SC)cc1
• InChI: InChI=1S/C34H33N3O3S2/c1-4-40-33(39)29-30(24-10-6-5-7-11-24)35-34-37(31(29)25-13-15-26(41-3)16-14-25)32(38)28(42-34)21-23-12-17-27(22(2)20-23)36-18-8-9-19-36/h5-7,10-17,20-21,31H,4,8-9,18-19H2,1-3H3/b28-21+/t31-/m0/s1
• InChIKey: VDXKKVFCAUBIQZ-ZEZCTPEWSA-N
• XLogP: 5.57
• TPSA: 63.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.79
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126068834) is ethyl (2E,5S)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(N4CCCC4)c(C)c3)c(=O)n2[C@H]1c1ccc(SC)cc1.

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

The InChIKey is VDXKKVFCAUBIQZ-ZEZCTPEWSA-N. The full InChI is InChI=1S/C34H33N3O3S2/c1-4-40-33(39)29-30(24-10-6-5-7-11-24)35-34-37(31(29)25-13-15-26(41-3)16-14-25)32(38)28(42-34)21-23-12-17-27(22(2)20-23)36-18-8-9-19-36/h5-7,10-17,20-21,31H,4,8-9,18-19H2,1-3H3/b28-21+/t31-/m0/s1.

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

ethyl (2E,5S)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 595.79 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126068834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).