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

C18H17N3O3S2 — CID 35983340

IUPACN-(6-methyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)Nc2nc3ccc(C)cc3s2)c1
InChIInChI=1S/C18H17N3O3S2/c1-3-9-19-26(23,24)14-6-4-5-13(11-14)17(22)21-18-20-15-8-7-12(2)10-16(15)25-18/h3-8,10-11,19H,1,9H2,2H3,(H,20,21,22)
InChIKeyNJVOWDBVHKOJOQ-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.32
Rot. Bonds6

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

N-(6-methyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide (PubChem CID 35983340) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-(6-methyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide
PubChem CID35983340
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC NameN-(6-methyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)Nc2nc3ccc(C)cc3s2)c1
InChIInChI=1S/C18H17N3O3S2/c1-3-9-19-26(23,24)14-6-4-5-13(11-14)17(22)21-18-20-15-8-7-12(2)10-16(15)25-18/h3-8,10-11,19H,1,9H2,2H3,(H,20,21,22)
InChIKeyNJVOWDBVHKOJOQ-UHFFFAOYSA-N
XLogP3.32
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.32
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-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide
CID 35999033
N-(6-methyl-1,3-benzothiazol-2-yl)-3-(propan-2-ylsulfamoyl)benzamide
CID 35983333
3-(18F)fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)(18F)benzamide
CID 46224235
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 24564520
3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 2425187
N-(2-acetamido-1,3-benzothiazol-6-yl)-3-(ethylsulfamoyl)benzamide
CID 55768437
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide
CID 30874619
N-(2-methyl-1,3-benzoxazol-5-yl)-3-(prop-2-enylsulfamoyl)benzamide
CID 26698278
N-(3-methylsulfonylphenyl)-3-(prop-2-enylsulfamoyl)benzamide
CID 9071953
N-(1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide
CID 7578996
4-(carbamoylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 78768294
N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-methylbenzamide
CID 3457771

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide?
The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide (CID 35983340) is N-(6-methyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide.
What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide?
The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide is C=CCNS(=O)(=O)c1cccc(C(=O)Nc2nc3ccc(C)cc3s2)c1.
What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide?
The InChIKey is NJVOWDBVHKOJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c1-3-9-19-26(23,24)14-6-4-5-13(11-14)17(22)21-18-20-15-8-7-12(2)10-16(15)25-18/h3-8,10-11,19H,1,9H2,2H3,(H,20,21,22).
What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide?
N-(6-methyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide has a molecular weight of 387.49 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide is sourced from PubChem (CID 35983340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).