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

C29H29BrN2O5S — CID 124539558

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

ethyl (2Z,5S)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124539558) has the molecular formula C29H29BrN2O5S and a molecular weight of 597.53 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124539558
• Molecular Formula: C29H29BrN2O5S
• Molecular Weight: 597.53 g/mol
• Exact Mass: 596.10
• IUPAC Name: ethyl (2Z,5S)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3cc4c(cc3Br)OCO4)c2=O)=N1
• InChI: InChI=1S/C29H29BrN2O5S/c1-5-7-21-25(28(34)35-6-2)26(18-10-8-17(9-11-18)16(3)4)32-27(33)24(38-29(32)31-21)13-19-12-22-23(14-20(19)30)37-15-36-22/h8-14,16,26H,5-7,15H2,1-4H3/b24-13-/t26-/m0/s1
• InChIKey: HMSNZPLUQLTCDW-ZFWDJNJRSA-N
• XLogP: 5.19
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.53
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124539558) is ethyl (2Z,5S)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3cc4c(cc3Br)OCO4)c2=O)=N1.

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

The InChIKey is HMSNZPLUQLTCDW-ZFWDJNJRSA-N. The full InChI is InChI=1S/C29H29BrN2O5S/c1-5-7-21-25(28(34)35-6-2)26(18-10-8-17(9-11-18)16(3)4)32-27(33)24(38-29(32)31-21)13-19-12-22-23(14-20(19)30)37-15-36-22/h8-14,16,26H,5-7,15H2,1-4H3/b24-13-/t26-/m0/s1.

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

ethyl (2Z,5S)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 597.53 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124539558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).