(E)-2-[N-ethyl-C-(4-phenyl-1,3-thiazol-2-yl)carbonimidoyl]but-2-enoic acid

C16H16N2O2S — CID 144612155

IUPAC(E)-2-[N-ethyl-C-(4-phenyl-1,3-thiazol-2-yl)carbonimidoyl]but-2-enoic acid
SMILESC/C=C(C(=O)O)\C(=N/CC)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C16H16N2O2S/c1-3-12(16(19)20)14(17-4-2)15-18-13(10-21-15)11-8-6-5-7-9-11/h3,5-10H,4H2,1-2H3,(H,19,20)/b12-3+,17-14+
InChIKeyLIYFEANGTCKJGR-YQYTUDJTSA-N
MW300.38 g/mol
LogP3.65
Rot. Bonds5

About (E)-2-[N-ethyl-C-(4-phenyl-1,3-thiazol-2-yl)carbonimidoyl]but-2-enoic acid

(E)-2-[N-ethyl-C-(4-phenyl-1,3-thiazol-2-yl)carbonimidoyl]but-2-enoic acid (PubChem CID 144612155) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is (E)-2-[N-ethyl-C-(4-phenyl-1,3-thiazol-2-yl)carbonimidoyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[N-ethyl-C-(4-phenyl-1,3-thiazol-2-yl)carbonimidoyl]but-2-enoic acid
PubChem CID144612155
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name(E)-2-[N-ethyl-C-(4-phenyl-1,3-thiazol-2-yl)carbonimidoyl]but-2-enoic acid
SMILESC/C=C(C(=O)O)\C(=N/CC)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C16H16N2O2S/c1-3-12(16(19)20)14(17-4-2)15-18-13(10-21-15)11-8-6-5-7-9-11/h3,5-10H,4H2,1-2H3,(H,19,20)/b12-3+,17-14+
InChIKeyLIYFEANGTCKJGR-YQYTUDJTSA-N
XLogP3.65
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-phenylphenyl)-1,3-thiazole-2-carboxylic acid
CID 79567342
potassium 4-phenyl-1,3-thiazole-2-carboxylate
CID 59635440
N,N-dimethyl-4-phenyl-1,3-thiazole-2-carbothioamide
CID 71367194
ethyl 3-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propanoate;ethyl 4-phenyl-1,3-thiazole-2-carboxylate
CID 161224499
4-(4-phenyl-1,3-thiazol-2-yl)butan-2-one
CID 82115866
2-methyl-3-[methyl-(4-phenyl-1,3-thiazole-2-carbonyl)amino]propanoic acid
CID 122111573
2-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid
CID 43627750
N-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]acetamide
CID 86802898
1-[4-(4-iodophenyl)-1,3-thiazol-2-yl]ethanone
CID 104623092
1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethanone
CID 63523872
3-(2-ethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3823570
[1-cyano-1-(4-phenyl-1,3-thiazol-2-yl)but-1-en-2-yl] 2-methylprop-2-enoate
CID 70259707

Frequently Asked Questions

What is the IUPAC name of (E)-2-[N-ethyl-C-(4-phenyl-1,3-thiazol-2-yl)carbonimidoyl]but-2-enoic acid?
The IUPAC name of (E)-2-[N-ethyl-C-(4-phenyl-1,3-thiazol-2-yl)carbonimidoyl]but-2-enoic acid (CID 144612155) is (E)-2-[N-ethyl-C-(4-phenyl-1,3-thiazol-2-yl)carbonimidoyl]but-2-enoic acid.
What is the SMILES notation for (E)-2-[N-ethyl-C-(4-phenyl-1,3-thiazol-2-yl)carbonimidoyl]but-2-enoic acid?
The canonical SMILES for (E)-2-[N-ethyl-C-(4-phenyl-1,3-thiazol-2-yl)carbonimidoyl]but-2-enoic acid is C/C=C(C(=O)O)\C(=N/CC)c1nc(-c2ccccc2)cs1.
What is the InChIKey of (E)-2-[N-ethyl-C-(4-phenyl-1,3-thiazol-2-yl)carbonimidoyl]but-2-enoic acid?
The InChIKey is LIYFEANGTCKJGR-YQYTUDJTSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-3-12(16(19)20)14(17-4-2)15-18-13(10-21-15)11-8-6-5-7-9-11/h3,5-10H,4H2,1-2H3,(H,19,20)/b12-3+,17-14+.
What are the key properties of (E)-2-[N-ethyl-C-(4-phenyl-1,3-thiazol-2-yl)carbonimidoyl]but-2-enoic acid?
(E)-2-[N-ethyl-C-(4-phenyl-1,3-thiazol-2-yl)carbonimidoyl]but-2-enoic acid has a molecular weight of 300.38 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[N-ethyl-C-(4-phenyl-1,3-thiazol-2-yl)carbonimidoyl]but-2-enoic acid is sourced from PubChem (CID 144612155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).