[2-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-acetamidobenzenesulfonate

C24H17N3O4S2 — CID 3289899

IUPAC[2-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2C=C(C#N)c2nc3ccccc3s2)cc1
InChIInChI=1S/C24H17N3O4S2/c1-16(28)26-19-10-12-20(13-11-19)33(29,30)31-22-8-4-2-6-17(22)14-18(15-25)24-27-21-7-3-5-9-23(21)32-24/h2-14H,1H3,(H,26,28)
InChIKeyZAVPFEBFEPJHFB-UHFFFAOYSA-N
MW475.55 g/mol
LogP5.09
Rot. Bonds6

About [2-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-acetamidobenzenesulfonate

[2-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-acetamidobenzenesulfonate (PubChem CID 3289899) has the molecular formula C24H17N3O4S2 and a molecular weight of 475.55 g/mol. Its IUPAC name is [2-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[2-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-acetamidobenzenesulfonate
PubChem CID3289899
Molecular FormulaC24H17N3O4S2
Molecular Weight475.55 g/mol
Exact Mass475.07
IUPAC Name[2-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2C=C(C#N)c2nc3ccccc3s2)cc1
InChIInChI=1S/C24H17N3O4S2/c1-16(28)26-19-10-12-20(13-11-19)33(29,30)31-22-8-4-2-6-17(22)14-18(15-25)24-27-21-7-3-5-9-23(21)32-24/h2-14H,1H3,(H,26,28)
InChIKeyZAVPFEBFEPJHFB-UHFFFAOYSA-N
XLogP5.09
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-acetamidobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]amino]phenyl]sulfonylacetamide
CID 5105789
[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 96892840
2-(1,3-benzothiazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile
CID 4562591
N-[4-(1,3-benzothiazole-2-carbonyl)phenyl]acetamide
CID 22887490
(E)-2-(1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 7791432
[2-[2-cyano-3-(2-methoxy-5-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-acetamidobenzenesulfonate
CID 3359164
(2-methylphenyl) 4-acetamidobenzenesulfonate
CID 26946393
[2-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126076256
[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126080918
2-(1,3-benzothiazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile
CID 3542321
2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 3909712
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 6117315

Frequently Asked Questions

What is the IUPAC name of [2-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [2-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-acetamidobenzenesulfonate (CID 3289899) is [2-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [2-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [2-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-acetamidobenzenesulfonate is CC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2C=C(C#N)c2nc3ccccc3s2)cc1.
What is the InChIKey of [2-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-acetamidobenzenesulfonate?
The InChIKey is ZAVPFEBFEPJHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O4S2/c1-16(28)26-19-10-12-20(13-11-19)33(29,30)31-22-8-4-2-6-17(22)14-18(15-25)24-27-21-7-3-5-9-23(21)32-24/h2-14H,1H3,(H,26,28).
What are the key properties of [2-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-acetamidobenzenesulfonate?
[2-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-acetamidobenzenesulfonate has a molecular weight of 475.55 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 3289899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).