2-cyano-3-[4-[ethenyl-[1-(trioxidanylsulfanyl)ethenyl]amino]phenyl]prop-2-enoic acid

C14H12N2O5S — CID 58701414

IUPAC2-cyano-3-[4-[ethenyl-[1-(trioxidanylsulfanyl)ethenyl]amino]phenyl]prop-2-enoic acid
SMILESC=CN(C(=C)SOOO)c1ccc(C=C(C#N)C(=O)O)cc1
InChIInChI=1S/C14H12N2O5S/c1-3-16(10(2)22-21-20-19)13-6-4-11(5-7-13)8-12(9-15)14(17)18/h3-8,19H,1-2H2,(H,17,18)
InChIKeyKCHNLXAIWYDKTB-UHFFFAOYSA-N
MW320.33 g/mol
LogP3.17
Rot. Bonds8

About 2-cyano-3-[4-[ethenyl-[1-(trioxidanylsulfanyl)ethenyl]amino]phenyl]prop-2-enoic acid

2-cyano-3-[4-[ethenyl-[1-(trioxidanylsulfanyl)ethenyl]amino]phenyl]prop-2-enoic acid (PubChem CID 58701414) has the molecular formula C14H12N2O5S and a molecular weight of 320.33 g/mol. Its IUPAC name is 2-cyano-3-[4-[ethenyl-[1-(trioxidanylsulfanyl)ethenyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[4-[ethenyl-[1-(trioxidanylsulfanyl)ethenyl]amino]phenyl]prop-2-enoic acid
PubChem CID58701414
Molecular FormulaC14H12N2O5S
Molecular Weight320.33 g/mol
Exact Mass320.05
IUPAC Name2-cyano-3-[4-[ethenyl-[1-(trioxidanylsulfanyl)ethenyl]amino]phenyl]prop-2-enoic acid
SMILESC=CN(C(=C)SOOO)c1ccc(C=C(C#N)C(=O)O)cc1
InChIInChI=1S/C14H12N2O5S/c1-3-16(10(2)22-21-20-19)13-6-4-11(5-7-13)8-12(9-15)14(17)18/h3-8,19H,1-2H2,(H,17,18)
InChIKeyKCHNLXAIWYDKTB-UHFFFAOYSA-N
XLogP3.17
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid
CID 78145372
(E)-3-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid
CID 102261433
3-[4-[4-(2-carboxy-2-cyanoethenyl)-N-(2,4,5-trimethylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 123205549
(Z)-3-[4-[N-[4-[(E)-2-carboxy-2-cyanoethenyl]phenyl]-4-(2-isocyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 88944894
(Z)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid
CID 2461727
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid
CID 5328789
(E)-2-cyano-3-(4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 178195372
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
(E)-3-[4-(N-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]anilino)phenyl]anilino)phenyl]-2-cyanoprop-2-enoic acid
CID 59765902
2-cyano-3-(3,5-dihydroxyphenyl)prop-2-enoic acid
CID 73116628
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile
CID 90005499
(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 17370059

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-[ethenyl-[1-(trioxidanylsulfanyl)ethenyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[4-[ethenyl-[1-(trioxidanylsulfanyl)ethenyl]amino]phenyl]prop-2-enoic acid (CID 58701414) is 2-cyano-3-[4-[ethenyl-[1-(trioxidanylsulfanyl)ethenyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[4-[ethenyl-[1-(trioxidanylsulfanyl)ethenyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[4-[ethenyl-[1-(trioxidanylsulfanyl)ethenyl]amino]phenyl]prop-2-enoic acid is C=CN(C(=C)SOOO)c1ccc(C=C(C#N)C(=O)O)cc1.
What is the InChIKey of 2-cyano-3-[4-[ethenyl-[1-(trioxidanylsulfanyl)ethenyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is KCHNLXAIWYDKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5S/c1-3-16(10(2)22-21-20-19)13-6-4-11(5-7-13)8-12(9-15)14(17)18/h3-8,19H,1-2H2,(H,17,18).
What are the key properties of 2-cyano-3-[4-[ethenyl-[1-(trioxidanylsulfanyl)ethenyl]amino]phenyl]prop-2-enoic acid?
2-cyano-3-[4-[ethenyl-[1-(trioxidanylsulfanyl)ethenyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 320.33 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-[ethenyl-[1-(trioxidanylsulfanyl)ethenyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 58701414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).