5-[(E)-2-(4-acetamido-2-sulfonatophenyl)ethenyl]-2-isothiocyanatobenzenesulfonate

C17H12N2O7S3-2 — CID 134612071

IUPAC5-[(E)-2-(4-acetamido-2-sulfonatophenyl)ethenyl]-2-isothiocyanatobenzenesulfonate
SMILESCC(=O)Nc1ccc(/C=C/c2ccc(N=C=S)c(S(=O)(=O)[O-])c2)c(S(=O)(=O)[O-])c1
InChIInChI=1S/C17H14N2O7S3/c1-11(20)19-14-6-5-13(16(9-14)28(21,22)23)4-2-12-3-7-15(18-10-27)17(8-12)29(24,25)26/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)/p-2/b4-2+
InChIKeyJHOKKBDKGXRSTJ-DUXPYHPUSA-L
MW452.49 g/mol
LogP2.36
Rot. Bonds6

About 5-[(E)-2-(4-acetamido-2-sulfonatophenyl)ethenyl]-2-isothiocyanatobenzenesulfonate

5-[(E)-2-(4-acetamido-2-sulfonatophenyl)ethenyl]-2-isothiocyanatobenzenesulfonate (PubChem CID 134612071) has the molecular formula C17H12N2O7S3-2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 5-[(E)-2-(4-acetamido-2-sulfonatophenyl)ethenyl]-2-isothiocyanatobenzenesulfonate.

Molecular Properties

Compound Name5-[(E)-2-(4-acetamido-2-sulfonatophenyl)ethenyl]-2-isothiocyanatobenzenesulfonate
PubChem CID134612071
Molecular FormulaC17H12N2O7S3-2
Molecular Weight452.49 g/mol
Exact Mass451.98
IUPAC Name5-[(E)-2-(4-acetamido-2-sulfonatophenyl)ethenyl]-2-isothiocyanatobenzenesulfonate
SMILESCC(=O)Nc1ccc(/C=C/c2ccc(N=C=S)c(S(=O)(=O)[O-])c2)c(S(=O)(=O)[O-])c1
InChIInChI=1S/C17H14N2O7S3/c1-11(20)19-14-6-5-13(16(9-14)28(21,22)23)4-2-12-3-7-15(18-10-27)17(8-12)29(24,25)26/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)/p-2/b4-2+
InChIKeyJHOKKBDKGXRSTJ-DUXPYHPUSA-L
XLogP2.36
TPSA155.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-Acetamido-4'-isothiocyanostilbene-2,2'-disulphonic acid
CID 5282250
4-Acetamido-4'-isothiocyanatostilbene-2,2'-disulfonic Acid
CID 34025
Disodium 5-acetamido-2-(2-(4-isothiocyanato-2-sulphonatophenyl)vinyl)benzenesulphonate
CID 5702774
2-(Acetylamino)naphthalene-1,5-disulfonic acid
CID 132055
Benzenesulfonic acid, 5-(acetylamino)-2-[2-(4-isothiocyanato-2-sulfophenyl)ethenyl]-, sodium salt (1:2)
CID 170953
disodium;5-[(E)-2-(4-acetamido-2-sulfonatophenyl)ethenyl]-2-isothiocyanatobenzenesulfonate
CID 145978323
3-(Acetylamino)-1,5-naphthalenedisulfonic acid
CID 109711
Disodium 2,2'-(1,2-ethenediyl)bis[5-(acetylamino)benzenesulfonate]
CID 5716989
disodium;5-(propanoylamino)-2-[(E)-2-[4-(propanoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 153592267
5-Acetamido-2-methylbenzenesulphonyl chloride
CID 83630
6,6'-(Ethene-1,2-diyl)bis(3-octanamidobenzenesulfonic acid)
CID 49821690
N-[4-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)sulfamoyl]phenyl]acetamide
CID 39769606

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4-acetamido-2-sulfonatophenyl)ethenyl]-2-isothiocyanatobenzenesulfonate?
The IUPAC name of 5-[(E)-2-(4-acetamido-2-sulfonatophenyl)ethenyl]-2-isothiocyanatobenzenesulfonate (CID 134612071) is 5-[(E)-2-(4-acetamido-2-sulfonatophenyl)ethenyl]-2-isothiocyanatobenzenesulfonate.
What is the SMILES notation for 5-[(E)-2-(4-acetamido-2-sulfonatophenyl)ethenyl]-2-isothiocyanatobenzenesulfonate?
The canonical SMILES for 5-[(E)-2-(4-acetamido-2-sulfonatophenyl)ethenyl]-2-isothiocyanatobenzenesulfonate is CC(=O)Nc1ccc(/C=C/c2ccc(N=C=S)c(S(=O)(=O)[O-])c2)c(S(=O)(=O)[O-])c1.
What is the InChIKey of 5-[(E)-2-(4-acetamido-2-sulfonatophenyl)ethenyl]-2-isothiocyanatobenzenesulfonate?
The InChIKey is JHOKKBDKGXRSTJ-DUXPYHPUSA-L. The full InChI is InChI=1S/C17H14N2O7S3/c1-11(20)19-14-6-5-13(16(9-14)28(21,22)23)4-2-12-3-7-15(18-10-27)17(8-12)29(24,25)26/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)/p-2/b4-2+.
What are the key properties of 5-[(E)-2-(4-acetamido-2-sulfonatophenyl)ethenyl]-2-isothiocyanatobenzenesulfonate?
5-[(E)-2-(4-acetamido-2-sulfonatophenyl)ethenyl]-2-isothiocyanatobenzenesulfonate has a molecular weight of 452.49 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4-acetamido-2-sulfonatophenyl)ethenyl]-2-isothiocyanatobenzenesulfonate is sourced from PubChem (CID 134612071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).