ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H29BrN2O7S — CID 124600020

About ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124600020) has the molecular formula C32H29BrN2O7S and a molecular weight of 665.56 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124600020
• Molecular Formula: C32H29BrN2O7S
• Molecular Weight: 665.56 g/mol
• Exact Mass: 664.09
• IUPAC Name: ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C32H29BrN2O7S/c1-6-40-24-15-19(14-22(33)29(24)42-18(4)36)16-25-30(37)35-28(26(31(38)41-7-2)17(3)34-32(35)43-25)27-21-11-9-8-10-20(21)12-13-23(27)39-5/h8-16,28H,6-7H2,1-5H3/b25-16-/t28-/m0/s1
• InChIKey: HXRIBKHPIVZZFO-KYRGTEIWSA-N
• XLogP: 5.05
• TPSA: 105.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.56
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124600020) is ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12.

What is the InChIKey of ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is HXRIBKHPIVZZFO-KYRGTEIWSA-N. The full InChI is InChI=1S/C32H29BrN2O7S/c1-6-40-24-15-19(14-22(33)29(24)42-18(4)36)16-25-30(37)35-28(26(31(38)41-7-2)17(3)34-32(35)43-25)27-21-11-9-8-10-20(21)12-13-23(27)39-5/h8-16,28H,6-7H2,1-5H3/b25-16-/t28-/m0/s1.

What are the key properties of ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 665.56 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124600020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).