2-ethylsulfonyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide

C19H19N3O5S3 — CID 41004933

IUPAC2-ethylsulfonyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccccc2S(=O)(=O)CC)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H19N3O5S3/c1-3-11-22-15-10-9-13(30(20,26)27)12-16(15)28-19(22)21-18(23)14-7-5-6-8-17(14)29(24,25)4-2/h3,5-10,12H,1,4,11H2,2H3,(H2,20,26,27)/b21-19-
InChIKeyZPZSRRZHVSXYIL-VZCXRCSSSA-N
MW465.58 g/mol
LogP2.07
Rot. Bonds6

About 2-ethylsulfonyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide

2-ethylsulfonyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 41004933) has the molecular formula C19H19N3O5S3 and a molecular weight of 465.58 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name2-ethylsulfonyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID41004933
Molecular FormulaC19H19N3O5S3
Molecular Weight465.58 g/mol
Exact Mass465.05
IUPAC Name2-ethylsulfonyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccccc2S(=O)(=O)CC)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H19N3O5S3/c1-3-11-22-15-10-9-13(30(20,26)27)12-16(15)28-19(22)21-18(23)14-7-5-6-8-17(14)29(24,25)4-2/h3,5-10,12H,1,4,11H2,2H3,(H2,20,26,27)/b21-19-
InChIKeyZPZSRRZHVSXYIL-VZCXRCSSSA-N
XLogP2.07
TPSA128.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4150964
methyl 2-[(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 43942908
4-ethylsulfonyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41044671
methyl 4-[(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 3373916
3,5-dichloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3605563
2-(4-ethylphenyl)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944882
4-ethylsulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7553235
2-methyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43943389
3-[(4-methylphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121042558
4-methylsulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16799709
N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-ethylsulfonylbenzamide
CID 41004884
ethyl 2-[6-chloro-2-(2-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 42524412

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 2-ethylsulfonyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide (CID 41004933) is 2-ethylsulfonyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 2-ethylsulfonyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 2-ethylsulfonyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccccc2S(=O)(=O)CC)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 2-ethylsulfonyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is ZPZSRRZHVSXYIL-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H19N3O5S3/c1-3-11-22-15-10-9-13(30(20,26)27)12-16(15)28-19(22)21-18(23)14-7-5-6-8-17(14)29(24,25)4-2/h3,5-10,12H,1,4,11H2,2H3,(H2,20,26,27)/b21-19-.
What are the key properties of 2-ethylsulfonyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?
2-ethylsulfonyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 465.58 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 41004933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).