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

C16H17NO2S — CID 3979255

IUPACpropyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate
SMILESCCCOC(=O)c1ccc(/N=C/c2ccc(C)s2)cc1
InChIInChI=1S/C16H17NO2S/c1-3-10-19-16(18)13-5-7-14(8-6-13)17-11-15-9-4-12(2)20-15/h4-9,11H,3,10H2,1-2H3/b17-11+
InChIKeyASRNRLKYFLNKMX-GZTJUZNOSA-N
MW287.38 g/mol
LogP4.37
Rot. Bonds5

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

propyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate (PubChem CID 3979255) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is propyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate
PubChem CID3979255
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Namepropyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate
SMILESCCCOC(=O)c1ccc(/N=C/c2ccc(C)s2)cc1
InChIInChI=1S/C16H17NO2S/c1-3-10-19-16(18)13-5-7-14(8-6-13)17-11-15-9-4-12(2)20-15/h4-9,11H,3,10H2,1-2H3/b17-11+
InChIKeyASRNRLKYFLNKMX-GZTJUZNOSA-N
XLogP4.37
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-[2-[2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate
CID 4927244
propyl 4-[(4-bromophenyl)methylideneamino]benzoate
CID 2243695
propyl 4-[(2,6-dichlorophenyl)methylideneamino]benzoate
CID 4506434
3-[4-[(4-propoxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-propoxyphenyl)methylideneamino]benzoate
CID 102594777
ethyl 4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]benzoate
CID 137068988
propyl 4-[(4-phenylmethoxyphenyl)methylideneamino]benzoate
CID 4504442
ethyl 4-[(4-hydroxy-3-methyl-2-oxo-1,3-thiazol-5-yl)methylideneamino]benzoate
CID 135941213
octyl 4-(benzylideneamino)benzoate
CID 21231557
propyl 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzoate
CID 4504807
butyl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate
CID 102267927
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
propyl 4-hydroxybenzoate
CID 66683808

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate?
The IUPAC name of propyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate (CID 3979255) is propyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate.
What is the SMILES notation for propyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate?
The canonical SMILES for propyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate is CCCOC(=O)c1ccc(/N=C/c2ccc(C)s2)cc1.
What is the InChIKey of propyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate?
The InChIKey is ASRNRLKYFLNKMX-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-3-10-19-16(18)13-5-7-14(8-6-13)17-11-15-9-4-12(2)20-15/h4-9,11H,3,10H2,1-2H3/b17-11+.
What are the key properties of propyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate?
propyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate has a molecular weight of 287.38 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate is sourced from PubChem (CID 3979255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).