ethyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate

C15H15NO2S — CID 623515

IUPACethyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2ccc(C)s2)cc1
InChIInChI=1S/C15H15NO2S/c1-3-18-15(17)12-5-7-13(8-6-12)16-10-14-9-4-11(2)19-14/h4-10H,3H2,1-2H3/b16-10+
InChIKeyRBXZXNLEQMNXRH-MHWRWJLKSA-N
MW273.36 g/mol
LogP3.98
Rot. Bonds4

About ethyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate

ethyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate (PubChem CID 623515) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is ethyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate
PubChem CID623515
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Nameethyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2ccc(C)s2)cc1
InChIInChI=1S/C15H15NO2S/c1-3-18-15(17)12-5-7-13(8-6-12)16-10-14-9-4-11(2)19-14/h4-10H,3H2,1-2H3/b16-10+
InChIKeyRBXZXNLEQMNXRH-MHWRWJLKSA-N
XLogP3.98
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate?
The IUPAC name of ethyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate (CID 623515) is ethyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate.
What is the SMILES notation for ethyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate?
The canonical SMILES for ethyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate is CCOC(=O)c1ccc(/N=C/c2ccc(C)s2)cc1.
What is the InChIKey of ethyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate?
The InChIKey is RBXZXNLEQMNXRH-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-3-18-15(17)12-5-7-13(8-6-12)16-10-14-9-4-11(2)19-14/h4-10H,3H2,1-2H3/b16-10+.
What are the key properties of ethyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate?
ethyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate has a molecular weight of 273.36 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate is sourced from PubChem (CID 623515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).