ethyl 2-[4-[[[(Z)-3-methoxy-2-[(5-methylthiophen-2-yl)methylideneamino]but-2-enyl]-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate

C31H41N3O5S — CID 143114894

About ethyl 2-[4-[[[(Z)-3-methoxy-2-[(5-methylthiophen-2-yl)methylideneamino]but-2-enyl]-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate

ethyl 2-[4-[[[(Z)-3-methoxy-2-[(5-methylthiophen-2-yl)methylideneamino]but-2-enyl]-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate (PubChem CID 143114894) has the molecular formula C31H41N3O5S and a molecular weight of 567.75 g/mol. Its IUPAC name is ethyl 2-[4-[[[(Z)-3-methoxy-2-[(5-methylthiophen-2-yl)methylideneamino]but-2-enyl]-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[[(Z)-3-methoxy-2-[(5-methylthiophen-2-yl)methylideneamino]but-2-enyl]-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate
• PubChem CID: 143114894
• Molecular Formula: C31H41N3O5S
• Molecular Weight: 567.75 g/mol
• Exact Mass: 567.28
• IUPAC Name: ethyl 2-[4-[[[(Z)-3-methoxy-2-[(5-methylthiophen-2-yl)methylideneamino]but-2-enyl]-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate
• SMILES: CCOC(=O)C(C)(C)Oc1c(C)cc(CN(CC(/N=C/c2ccc(C)s2)=C(\C)OC)Cc2ncc(C)o2)cc1C
• InChI: InChI=1S/C31H41N3O5S/c1-10-37-30(35)31(7,8)39-29-20(2)13-25(14-21(29)3)17-34(19-28-33-15-22(4)38-28)18-27(24(6)36-9)32-16-26-12-11-23(5)40-26/h11-16H,10,17-19H2,1-9H3/b27-24-,32-16+
• InChIKey: IFDAMYDNUSLHII-XUOCHBSTSA-N
• XLogP: 6.69
• TPSA: 86.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.75
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[(Z)-3-methoxy-2-[(5-methylthiophen-2-yl)methylideneamino]but-2-enyl]-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate?

The IUPAC name of ethyl 2-[4-[[[(Z)-3-methoxy-2-[(5-methylthiophen-2-yl)methylideneamino]but-2-enyl]-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate (CID 143114894) is ethyl 2-[4-[[[(Z)-3-methoxy-2-[(5-methylthiophen-2-yl)methylideneamino]but-2-enyl]-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate.

What is the SMILES notation for ethyl 2-[4-[[[(Z)-3-methoxy-2-[(5-methylthiophen-2-yl)methylideneamino]but-2-enyl]-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate?

The canonical SMILES for ethyl 2-[4-[[[(Z)-3-methoxy-2-[(5-methylthiophen-2-yl)methylideneamino]but-2-enyl]-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1c(C)cc(CN(CC(/N=C/c2ccc(C)s2)=C(\C)OC)Cc2ncc(C)o2)cc1C.

What is the InChIKey of ethyl 2-[4-[[[(Z)-3-methoxy-2-[(5-methylthiophen-2-yl)methylideneamino]but-2-enyl]-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate?

The InChIKey is IFDAMYDNUSLHII-XUOCHBSTSA-N. The full InChI is InChI=1S/C31H41N3O5S/c1-10-37-30(35)31(7,8)39-29-20(2)13-25(14-21(29)3)17-34(19-28-33-15-22(4)38-28)18-27(24(6)36-9)32-16-26-12-11-23(5)40-26/h11-16H,10,17-19H2,1-9H3/b27-24-,32-16+.

What are the key properties of ethyl 2-[4-[[[(Z)-3-methoxy-2-[(5-methylthiophen-2-yl)methylideneamino]but-2-enyl]-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate?

ethyl 2-[4-[[[(Z)-3-methoxy-2-[(5-methylthiophen-2-yl)methylideneamino]but-2-enyl]-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate has a molecular weight of 567.75 g/mol, XLogP of 6.69, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[[(Z)-3-methoxy-2-[(5-methylthiophen-2-yl)methylideneamino]but-2-enyl]-[(5-methyl-1,3-oxazol-2-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 143114894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).