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

C31H33N3O3S — CID 126038761

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

methyl (2Z,5S)-2-[(1-ethyl-2,5-dimethylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126038761) has the molecular formula C31H33N3O3S and a molecular weight of 527.69 g/mol. Its IUPAC name is methyl (2Z,5S)-2-[(1-ethyl-2,5-dimethylindol-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: methyl (2Z,5S)-2-[(1-ethyl-2,5-dimethylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126038761
• Molecular Formula: C31H33N3O3S
• Molecular Weight: 527.69 g/mol
• Exact Mass: 527.22
• IUPAC Name: methyl (2Z,5S)-2-[(1-ethyl-2,5-dimethylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCn1c(C)c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C(C)C)cc2)C(C(=O)OC)=C(C)N=3)c2cc(C)ccc21
• InChI: InChI=1S/C31H33N3O3S/c1-8-33-20(6)23(24-15-18(4)9-14-25(24)33)16-26-29(35)34-28(22-12-10-21(11-13-22)17(2)3)27(30(36)37-7)19(5)32-31(34)38-26/h9-17,28H,8H2,1-7H3/b26-16-/t28-/m0/s1
• InChIKey: CSIBNSGCBZXVLD-FUFNRSNVSA-N
• XLogP: 5.12
• TPSA: 65.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.69
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5S)-2-[(1-ethyl-2,5-dimethylindol-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 methyl (2Z,5S)-2-[(1-ethyl-2,5-dimethylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126038761) is methyl (2Z,5S)-2-[(1-ethyl-2,5-dimethylindol-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 methyl (2Z,5S)-2-[(1-ethyl-2,5-dimethylindol-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 methyl (2Z,5S)-2-[(1-ethyl-2,5-dimethylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCn1c(C)c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C(C)C)cc2)C(C(=O)OC)=C(C)N=3)c2cc(C)ccc21.

What is the InChIKey of methyl (2Z,5S)-2-[(1-ethyl-2,5-dimethylindol-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 CSIBNSGCBZXVLD-FUFNRSNVSA-N. The full InChI is InChI=1S/C31H33N3O3S/c1-8-33-20(6)23(24-15-18(4)9-14-25(24)33)16-26-29(35)34-28(22-12-10-21(11-13-22)17(2)3)27(30(36)37-7)19(5)32-31(34)38-26/h9-17,28H,8H2,1-7H3/b26-16-/t28-/m0/s1.

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

methyl (2Z,5S)-2-[(1-ethyl-2,5-dimethylindol-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 527.69 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5S)-2-[(1-ethyl-2,5-dimethylindol-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 126038761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).