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

C33H37N3O3S — CID 126039926

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

ethyl (2Z,5S)-2-[(2,5-dimethyl-1-propylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126039926) has the molecular formula C33H37N3O3S and a molecular weight of 555.74 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(2,5-dimethyl-1-propylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(2,5-dimethyl-1-propylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126039926
• Molecular Formula: C33H37N3O3S
• Molecular Weight: 555.74 g/mol
• Exact Mass: 555.26
• IUPAC Name: ethyl (2Z,5S)-2-[(2,5-dimethyl-1-propylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCn1c(C)c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(C)N=3)c2cc(C)ccc21
• InChI: InChI=1S/C33H37N3O3S/c1-8-16-35-22(7)25(26-17-20(5)10-15-27(26)35)18-28-31(37)36-30(24-13-11-23(12-14-24)19(3)4)29(32(38)39-9-2)21(6)34-33(36)40-28/h10-15,17-19,30H,8-9,16H2,1-7H3/b28-18-/t30-/m0/s1
• InChIKey: FLAZQSXRVIZXPB-JLKMOJGBSA-N
• XLogP: 5.90
• TPSA: 65.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.74
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-2-[(2,5-dimethyl-1-propylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126039926) is ethyl (2Z,5S)-2-[(2,5-dimethyl-1-propylindol-3-yl)methylidene]-7-methyl-3-oxo-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-[(2,5-dimethyl-1-propylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-2-[(2,5-dimethyl-1-propylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCn1c(C)c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(C)N=3)c2cc(C)ccc21.

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

The InChIKey is FLAZQSXRVIZXPB-JLKMOJGBSA-N. The full InChI is InChI=1S/C33H37N3O3S/c1-8-16-35-22(7)25(26-17-20(5)10-15-27(26)35)18-28-31(37)36-30(24-13-11-23(12-14-24)19(3)4)29(32(38)39-9-2)21(6)34-33(36)40-28/h10-15,17-19,30H,8-9,16H2,1-7H3/b28-18-/t30-/m0/s1.

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

ethyl (2Z,5S)-2-[(2,5-dimethyl-1-propylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 555.74 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(2,5-dimethyl-1-propylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126039926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).