N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide

C19H19N3O3S2 — CID 35999033

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)Nc2nc3c(C)cc(C)cc3s2)c1
InChIInChI=1S/C19H19N3O3S2/c1-4-8-20-27(24,25)15-7-5-6-14(11-15)18(23)22-19-21-17-13(3)9-12(2)10-16(17)26-19/h4-7,9-11,20H,1,8H2,2-3H3,(H,21,22,23)
InChIKeyOJMRTJYCACFNEW-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.63
Rot. Bonds6

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide (PubChem CID 35999033) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide
PubChem CID35999033
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)Nc2nc3c(C)cc(C)cc3s2)c1
InChIInChI=1S/C19H19N3O3S2/c1-4-8-20-27(24,25)15-7-5-6-14(11-15)18(23)22-19-21-17-13(3)9-12(2)10-16(17)26-19/h4-7,9-11,20H,1,8H2,2-3H3,(H,21,22,23)
InChIKeyOJMRTJYCACFNEW-UHFFFAOYSA-N
XLogP3.63
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-methyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide
CID 35983340
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfonylbenzamide
CID 41147823
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(dimethylsulfamoyl)benzamide
CID 2460785
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 4307053
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 2382444
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-iodobenzamide
CID 3318366
3-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 1085238
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 7579392
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 2093055
N-(5-methyl-1H-imidazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide
CID 71850107
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide
CID 30874619
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)benzamide
CID 1355448

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide (CID 35999033) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide is C=CCNS(=O)(=O)c1cccc(C(=O)Nc2nc3c(C)cc(C)cc3s2)c1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide?
The InChIKey is OJMRTJYCACFNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-4-8-20-27(24,25)15-7-5-6-14(11-15)18(23)22-19-21-17-13(3)9-12(2)10-16(17)26-19/h4-7,9-11,20H,1,8H2,2-3H3,(H,21,22,23).
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide has a molecular weight of 401.51 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide is sourced from PubChem (CID 35999033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).