ethyl (2Z,5S)-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H31N3O3S — CID 126001547

About ethyl (2Z,5S)-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126001547) has the molecular formula C34H31N3O3S and a molecular weight of 561.71 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126001547
• Molecular Formula: C34H31N3O3S
• Molecular Weight: 561.71 g/mol
• Exact Mass: 561.21
• IUPAC Name: ethyl (2Z,5S)-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C34H31N3O3S/c1-5-40-33(39)29-30(23-11-7-6-8-12-23)36-34-37(31(29)24-17-15-22(16-18-24)20(2)3)32(38)28(41-34)19-26-21(4)35-27-14-10-9-13-25(26)27/h6-20,31,35H,5H2,1-4H3/b28-19-/t31-/m0/s1
• InChIKey: HVTAFFKNZSMNQG-POKSHJSXSA-N
• XLogP: 5.85
• TPSA: 76.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.71
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126001547) is ethyl (2Z,5S)-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(C(C)C)cc1.

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

The InChIKey is HVTAFFKNZSMNQG-POKSHJSXSA-N. The full InChI is InChI=1S/C34H31N3O3S/c1-5-40-33(39)29-30(23-11-7-6-8-12-23)36-34-37(31(29)24-17-15-22(16-18-24)20(2)3)32(38)28(41-34)19-26-21(4)35-27-14-10-9-13-25(26)27/h6-20,31,35H,5H2,1-4H3/b28-19-/t31-/m0/s1.

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

ethyl (2Z,5S)-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 561.71 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126001547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).