ethyl (2E,5S)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H27BrN2O4S — CID 126150081

About ethyl (2E,5S)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126150081) has the molecular formula C34H27BrN2O4S and a molecular weight of 639.57 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126150081
• Molecular Formula: C34H27BrN2O4S
• Molecular Weight: 639.57 g/mol
• Exact Mass: 638.09
• IUPAC Name: ethyl (2E,5S)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3ccc(Br)cc3)c(=O)n2[C@H]1c1cccc2ccccc12
• InChI: InChI=1S/C34H27BrN2O4S/c1-3-40-33(39)30-21(2)36-34-37(31(30)27-13-8-11-23-9-4-6-12-26(23)27)32(38)29(42-34)19-24-10-5-7-14-28(24)41-20-22-15-17-25(35)18-16-22/h4-19,31H,3,20H2,1-2H3/b29-19+/t31-/m0/s1
• InChIKey: HYLVGYZNZYZTPP-OGMUYLFESA-N
• XLogP: 6.29
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.57
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126150081) is ethyl (2E,5S)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3ccc(Br)cc3)c(=O)n2[C@H]1c1cccc2ccccc12.

What is the InChIKey of ethyl (2E,5S)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is HYLVGYZNZYZTPP-OGMUYLFESA-N. The full InChI is InChI=1S/C34H27BrN2O4S/c1-3-40-33(39)30-21(2)36-34-37(31(30)27-13-8-11-23-9-4-6-12-26(23)27)32(38)29(42-34)19-24-10-5-7-14-28(24)41-20-22-15-17-25(35)18-16-22/h4-19,31H,3,20H2,1-2H3/b29-19+/t31-/m0/s1.

What are the key properties of ethyl (2E,5S)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 639.57 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126150081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).