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

C35H27N3O4S — CID 126088833

About ethyl (2E,5S)-2-[[4-[(2-cyanophenyl)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-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126088833) has the molecular formula C35H27N3O4S and a molecular weight of 585.69 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[4-[(2-cyanophenyl)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-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126088833
• Molecular Formula: C35H27N3O4S
• Molecular Weight: 585.69 g/mol
• Exact Mass: 585.17
• IUPAC Name: ethyl (2E,5S)-2-[[4-[(2-cyanophenyl)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/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@H]1c1cccc2ccccc12
• InChI: InChI=1S/C35H27N3O4S/c1-3-41-34(40)31-22(2)37-35-38(32(31)29-14-8-12-24-9-6-7-13-28(24)29)33(39)30(43-35)19-23-15-17-27(18-16-23)42-21-26-11-5-4-10-25(26)20-36/h4-19,32H,3,21H2,1-2H3/b30-19+/t32-/m0/s1
• InChIKey: MFAQRUWOFIMEMT-SAGCDJCOSA-N
• XLogP: 5.40
• TPSA: 93.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.69
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[[4-[(2-cyanophenyl)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-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126088833) is ethyl (2E,5S)-2-[[4-[(2-cyanophenyl)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-[[4-[(2-cyanophenyl)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-[[4-[(2-cyanophenyl)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/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@H]1c1cccc2ccccc12.

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

The InChIKey is MFAQRUWOFIMEMT-SAGCDJCOSA-N. The full InChI is InChI=1S/C35H27N3O4S/c1-3-41-34(40)31-22(2)37-35-38(32(31)29-14-8-12-24-9-6-7-13-28(24)29)33(39)30(43-35)19-23-15-17-27(18-16-23)42-21-26-11-5-4-10-25(26)20-36/h4-19,32H,3,21H2,1-2H3/b30-19+/t32-/m0/s1.

What are the key properties of ethyl (2E,5S)-2-[[4-[(2-cyanophenyl)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-[[4-[(2-cyanophenyl)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 585.69 g/mol, XLogP of 5.40, 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-[[4-[(2-cyanophenyl)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 126088833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).