5-acetamido-2-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid

C17H14N2O7S3 — CID 5282250

IUPAC5-acetamido-2-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid
SMILESCC(=O)Nc1ccc(/C=C/c2ccc(N=C=S)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C17H14N2O7S3/c1-11(20)19-15-7-5-13(17(9-15)29(24,25)26)3-2-12-4-6-14(18-10-27)8-16(12)28(21,22)23/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)/b3-2+
InChIKeyYJCCSLGGODRWKK-NSCUHMNNSA-N
MW454.51 g/mol
LogP3.04
Rot. Bonds6

About 5-acetamido-2-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid

5-acetamido-2-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid (PubChem CID 5282250) has the molecular formula C17H14N2O7S3 and a molecular weight of 454.51 g/mol. Its IUPAC name is 5-acetamido-2-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-acetamido-2-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid
PubChem CID5282250
Molecular FormulaC17H14N2O7S3
Molecular Weight454.51 g/mol
Exact Mass454.00
IUPAC Name5-acetamido-2-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid
SMILESCC(=O)Nc1ccc(/C=C/c2ccc(N=C=S)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C17H14N2O7S3/c1-11(20)19-15-7-5-13(17(9-15)29(24,25)26)3-2-12-4-6-14(18-10-27)8-16(12)28(21,22)23/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)/b3-2+
InChIKeyYJCCSLGGODRWKK-NSCUHMNNSA-N
XLogP3.04
TPSA150.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'-isothiocyanatostilbene-2,2'-disulfonic Acid
CID 34025
Disodium 5-acetamido-2-(2-(4-isothiocyanato-2-sulphonatophenyl)vinyl)benzenesulphonate
CID 5702774
N-(4-(4-Toluidinosulfonyl)phenyl)acetamide
CID 822744
Benzenesulfonic acid, 5-(acetylamino)-2-[2-(4-isothiocyanato-2-sulfophenyl)ethenyl]-, sodium salt (1:2)
CID 170953
5-[(E)-2-(4-acetamido-2-sulfonatophenyl)ethenyl]-2-isothiocyanatobenzenesulfonate
CID 134612071
disodium;5-[(E)-2-(4-acetamido-2-sulfonatophenyl)ethenyl]-2-isothiocyanatobenzenesulfonate
CID 145978323
N-(4-{[(2-methyl-5-nitrophenyl)sulfonyl]amino}phenyl)acetamide
CID 2944977
N,N'-(5,5-dioxidodibenzo[b,d]thiene-3,7-diyl)diacetamide
CID 747423
3-(Acetylamino)-1,5-naphthalenedisulfonic acid
CID 109711
Benzenesulfonic acid, 5-amino-2-[2-[4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-2-sulfophenyl]ethenyl]-
CID 67072
N-[5-(anilinosulfonyl)-2,4-dimethylphenyl]acetamide
CID 7312196
N-[2,4-dimethyl-5-(2-toluidinosulfonyl)phenyl]acetamide
CID 7312197

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid?
The IUPAC name of 5-acetamido-2-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid (CID 5282250) is 5-acetamido-2-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-acetamido-2-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-acetamido-2-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid is CC(=O)Nc1ccc(/C=C/c2ccc(N=C=S)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-acetamido-2-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid?
The InChIKey is YJCCSLGGODRWKK-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H14N2O7S3/c1-11(20)19-15-7-5-13(17(9-15)29(24,25)26)3-2-12-4-6-14(18-10-27)8-16(12)28(21,22)23/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)/b3-2+.
What are the key properties of 5-acetamido-2-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid?
5-acetamido-2-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid has a molecular weight of 454.51 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid is sourced from PubChem (CID 5282250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).