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

C31H33N3O4S — CID 2722442

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

ethyl (2Z,5S)-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2722442) has the molecular formula C31H33N3O4S and a molecular weight of 543.69 g/mol. Its IUPAC name is ethyl (2Z,5S)-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2722442
• Molecular Formula: C31H33N3O4S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.22
• IUPAC Name: ethyl (2Z,5S)-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(C(C)C)c4ccccc34)c(=O)n2[C@H]1c1ccccc1OC(C)C
• InChI: InChI=1S/C31H33N3O4S/c1-7-37-30(36)27-20(6)32-31-34(28(27)23-13-9-11-15-25(23)38-19(4)5)29(35)26(39-31)16-21-17-33(18(2)3)24-14-10-8-12-22(21)24/h8-19,28H,7H2,1-6H3/b26-16-/t28-/m0/s1
• InChIKey: WECUMSANVIBNNT-FUFNRSNVSA-N
• XLogP: 5.12
• TPSA: 74.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2722442) is ethyl (2Z,5S)-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(C(C)C)c4ccccc34)c(=O)n2[C@H]1c1ccccc1OC(C)C.

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

The InChIKey is WECUMSANVIBNNT-FUFNRSNVSA-N. The full InChI is InChI=1S/C31H33N3O4S/c1-7-37-30(36)27-20(6)32-31-34(28(27)23-13-9-11-15-25(23)38-19(4)5)29(35)26(39-31)16-21-17-33(18(2)3)24-14-10-8-12-22(21)24/h8-19,28H,7H2,1-6H3/b26-16-/t28-/m0/s1.

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

ethyl (2Z,5S)-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 543.69 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-7-methyl-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2722442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).