ethyl 4-[[(E)-2-cyano-2-(4-cyclopropyl-1,3-thiazol-2-yl)ethenyl]amino]benzoate

C18H17N3O2S — CID 27651570

IUPACethyl 4-[[(E)-2-cyano-2-(4-cyclopropyl-1,3-thiazol-2-yl)ethenyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C=C(\C#N)c2nc(C3CC3)cs2)cc1
InChIInChI=1S/C18H17N3O2S/c1-2-23-18(22)13-5-7-15(8-6-13)20-10-14(9-19)17-21-16(11-24-17)12-3-4-12/h5-8,10-12,20H,2-4H2,1H3/b14-10+
InChIKeyBSLWSQJKWDDXRS-GXDHUFHOSA-N
MW339.42 g/mol
LogP4.17
Rot. Bonds6

About ethyl 4-[[(E)-2-cyano-2-(4-cyclopropyl-1,3-thiazol-2-yl)ethenyl]amino]benzoate

ethyl 4-[[(E)-2-cyano-2-(4-cyclopropyl-1,3-thiazol-2-yl)ethenyl]amino]benzoate (PubChem CID 27651570) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is ethyl 4-[[(E)-2-cyano-2-(4-cyclopropyl-1,3-thiazol-2-yl)ethenyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-2-cyano-2-(4-cyclopropyl-1,3-thiazol-2-yl)ethenyl]amino]benzoate
PubChem CID27651570
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Nameethyl 4-[[(E)-2-cyano-2-(4-cyclopropyl-1,3-thiazol-2-yl)ethenyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C=C(\C#N)c2nc(C3CC3)cs2)cc1
InChIInChI=1S/C18H17N3O2S/c1-2-23-18(22)13-5-7-15(8-6-13)20-10-14(9-19)17-21-16(11-24-17)12-3-4-12/h5-8,10-12,20H,2-4H2,1H3/b14-10+
InChIKeyBSLWSQJKWDDXRS-GXDHUFHOSA-N
XLogP4.17
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[(E)-2-cyano-2-(4-cyclopropyl-1,3-thiazol-2-yl)ethenyl]amino]benzoate with MolForge

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Related Compounds

propyl 4-[[(E)-2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate
CID 27636628
2-methylpropyl 4-[[(E)-2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate
CID 45029933
hexyl 4-[[(E)-2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate
CID 2856387
propyl 4-[[(E)-2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzoate
CID 45029925
ethyl 4-[[(Z)-2-cyano-3-(cyclododecylamino)-3-oxoprop-1-enyl]amino]benzoate
CID 108862533
4-[[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]amino]benzamide
CID 741320
N-[4-[[2-cyano-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
CID 3251695
ethyl 2-[[(E)-2-cyano-2-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6172019
ethyl 4-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]benzoate
CID 108820173
ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate
CID 108823977
ethyl 4-[[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108827256
propan-2-yl 4-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate
CID 27532541

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-2-cyano-2-(4-cyclopropyl-1,3-thiazol-2-yl)ethenyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(E)-2-cyano-2-(4-cyclopropyl-1,3-thiazol-2-yl)ethenyl]amino]benzoate (CID 27651570) is ethyl 4-[[(E)-2-cyano-2-(4-cyclopropyl-1,3-thiazol-2-yl)ethenyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(E)-2-cyano-2-(4-cyclopropyl-1,3-thiazol-2-yl)ethenyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(E)-2-cyano-2-(4-cyclopropyl-1,3-thiazol-2-yl)ethenyl]amino]benzoate is CCOC(=O)c1ccc(N/C=C(\C#N)c2nc(C3CC3)cs2)cc1.
What is the InChIKey of ethyl 4-[[(E)-2-cyano-2-(4-cyclopropyl-1,3-thiazol-2-yl)ethenyl]amino]benzoate?
The InChIKey is BSLWSQJKWDDXRS-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-2-23-18(22)13-5-7-15(8-6-13)20-10-14(9-19)17-21-16(11-24-17)12-3-4-12/h5-8,10-12,20H,2-4H2,1H3/b14-10+.
What are the key properties of ethyl 4-[[(E)-2-cyano-2-(4-cyclopropyl-1,3-thiazol-2-yl)ethenyl]amino]benzoate?
ethyl 4-[[(E)-2-cyano-2-(4-cyclopropyl-1,3-thiazol-2-yl)ethenyl]amino]benzoate has a molecular weight of 339.42 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-2-cyano-2-(4-cyclopropyl-1,3-thiazol-2-yl)ethenyl]amino]benzoate is sourced from PubChem (CID 27651570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).