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

C30H31N3O4S — CID 92848810

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

ethyl (2Z,5R)-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 92848810) has the molecular formula C30H31N3O4S and a molecular weight of 529.66 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 92848810
• Molecular Formula: C30H31N3O4S
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.20
• IUPAC Name: ethyl (2Z,5R)-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-3-oxo-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(CC)c4ccccc34)c(=O)n2[C@@H]1c1ccccc1OC(C)C
• InChI: InChI=1S/C30H31N3O4S/c1-6-32-17-20(21-12-8-10-14-23(21)32)16-25-28(34)33-27(22-13-9-11-15-24(22)37-18(3)4)26(29(35)36-7-2)19(5)31-30(33)38-25/h8-18,27H,6-7H2,1-5H3/b25-16-/t27-/m1/s1
• InChIKey: LQCXIHJBOXZNRB-ZGOFBEGVSA-N
• XLogP: 4.56
• TPSA: 74.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 92848810) is ethyl (2Z,5R)-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-3-oxo-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(CC)c4ccccc34)c(=O)n2[C@@H]1c1ccccc1OC(C)C.

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

The InChIKey is LQCXIHJBOXZNRB-ZGOFBEGVSA-N. The full InChI is InChI=1S/C30H31N3O4S/c1-6-32-17-20(21-12-8-10-14-23(21)32)16-25-28(34)33-27(22-13-9-11-15-24(22)37-18(3)4)26(29(35)36-7-2)19(5)31-30(33)38-25/h8-18,27H,6-7H2,1-5H3/b25-16-/t27-/m1/s1.

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

ethyl (2Z,5R)-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 529.66 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 92848810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).