N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide

C24H20FN3O3S2 — CID 4671212

IUPACN-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)sc2cc(F)ccc21
InChIInChI=1S/C24H20FN3O3S2/c1-3-14-28-21-13-10-17(25)15-22(21)32-24(28)26-23(29)19-6-4-5-7-20(19)27-33(30,31)18-11-8-16(2)9-12-18/h3-13,15,27H,1,14H2,2H3/b26-24-
InChIKeyHXQQLNKCMFJVFR-LCUIJRPUSA-N
MW481.57 g/mol
LogP4.88
Rot. Bonds6

About N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide

N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 4671212) has the molecular formula C24H20FN3O3S2 and a molecular weight of 481.57 g/mol. Its IUPAC name is N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide
PubChem CID4671212
Molecular FormulaC24H20FN3O3S2
Molecular Weight481.57 g/mol
Exact Mass481.09
IUPAC NameN-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)sc2cc(F)ccc21
InChIInChI=1S/C24H20FN3O3S2/c1-3-14-28-21-13-10-17(25)15-22(21)32-24(28)26-23(29)19-6-4-5-7-20(19)27-33(30,31)18-11-8-16(2)9-12-18/h3-13,15,27H,1,14H2,2H3/b26-24-
InChIKeyHXQQLNKCMFJVFR-LCUIJRPUSA-N
XLogP4.88
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 40962585
ethyl 2-[6-methoxy-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3438606
N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 41004542
N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 3657348
3-[(4-methylphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121042558
2-methyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4150964
ethyl 3-(2-methoxyethyl)-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 4113944
methyl 2-[(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 43942908
N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,5-dimethylpyrazole-3-carboxamide
CID 16952412
2-ethylsulfonyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41004933
N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 40849398
N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 40886087

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide (CID 4671212) is N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide is C=CCn1/c(=N/C(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)sc2cc(F)ccc21.
What is the InChIKey of N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide?
The InChIKey is HXQQLNKCMFJVFR-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H20FN3O3S2/c1-3-14-28-21-13-10-17(25)15-22(21)32-24(28)26-23(29)19-6-4-5-7-20(19)27-33(30,31)18-11-8-16(2)9-12-18/h3-13,15,27H,1,14H2,2H3/b26-24-.
What are the key properties of N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide?
N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 481.57 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 4671212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).