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

C37H32N2O6S — CID 126036726

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

methyl (2E,5R)-2-[[2-[(4-ethoxycarbonylphenyl)methoxy]naphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126036726) has the molecular formula C37H32N2O6S and a molecular weight of 632.74 g/mol. Its IUPAC name is methyl (2E,5R)-2-[[2-[(4-ethoxycarbonylphenyl)methoxy]naphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5R)-2-[[2-[(4-ethoxycarbonylphenyl)methoxy]naphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126036726
• Molecular Formula: C37H32N2O6S
• Molecular Weight: 632.74 g/mol
• Exact Mass: 632.20
• IUPAC Name: methyl (2E,5R)-2-[[2-[(4-ethoxycarbonylphenyl)methoxy]naphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1ccc(COc2ccc3ccccc3c2/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1
• InChI: InChI=1S/C37H32N2O6S/c1-4-29-32(36(42)43-3)33(25-12-7-6-8-13-25)39-34(40)31(46-37(39)38-29)21-28-27-14-10-9-11-24(27)19-20-30(28)45-22-23-15-17-26(18-16-23)35(41)44-5-2/h6-21,33H,4-5,22H2,1-3H3/b31-21+/t33-/m1/s1
• InChIKey: CXDPGOKUQGLJPR-VMCUCKNMSA-N
• XLogP: 5.71
• TPSA: 96.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.74
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl (2E,5R)-2-[[2-[(4-ethoxycarbonylphenyl)methoxy]naphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126036726) is methyl (2E,5R)-2-[[2-[(4-ethoxycarbonylphenyl)methoxy]naphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2E,5R)-2-[[2-[(4-ethoxycarbonylphenyl)methoxy]naphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)c1ccc(COc2ccc3ccccc3c2/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1.

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

The InChIKey is CXDPGOKUQGLJPR-VMCUCKNMSA-N. The full InChI is InChI=1S/C37H32N2O6S/c1-4-29-32(36(42)43-3)33(25-12-7-6-8-13-25)39-34(40)31(46-37(39)38-29)21-28-27-14-10-9-11-24(27)19-20-30(28)45-22-23-15-17-26(18-16-23)35(41)44-5-2/h6-21,33H,4-5,22H2,1-3H3/b31-21+/t33-/m1/s1.

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

methyl (2E,5R)-2-[[2-[(4-ethoxycarbonylphenyl)methoxy]naphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 632.74 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5R)-2-[[2-[(4-ethoxycarbonylphenyl)methoxy]naphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126036726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).