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

C31H29BrN2O5S — CID 126029372

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

ethyl (2E,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126029372) has the molecular formula C31H29BrN2O5S and a molecular weight of 621.55 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)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 (2E,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126029372
• Molecular Formula: C31H29BrN2O5S
• Molecular Weight: 621.55 g/mol
• Exact Mass: 620.10
• IUPAC Name: ethyl (2E,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)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)ccc3OC(C)C)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C31H29BrN2O5S/c1-6-38-30(36)26-18(4)33-31-34(28(26)27-22-10-8-7-9-19(22)11-13-24(27)37-5)29(35)25(40-31)16-20-15-21(32)12-14-23(20)39-17(2)3/h7-17,28H,6H2,1-5H3/b25-16+/t28-/m1/s1
• InChIKey: FMPMFXDCQOTULS-RBXKPUFLSA-N
• XLogP: 5.51
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.55
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)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 (2E,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126029372) is ethyl (2E,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)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 (2E,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)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 (2E,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)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)ccc3OC(C)C)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12.

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

The InChIKey is FMPMFXDCQOTULS-RBXKPUFLSA-N. The full InChI is InChI=1S/C31H29BrN2O5S/c1-6-38-30(36)26-18(4)33-31-34(28(26)27-22-10-8-7-9-19(22)11-13-24(27)37-5)29(35)25(40-31)16-20-15-21(32)12-14-23(20)39-17(2)3/h7-17,28H,6H2,1-5H3/b25-16+/t28-/m1/s1.

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

ethyl (2E,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)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 621.55 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(5-bromo-2-propan-2-yloxyphenyl)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 126029372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).