N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(diethylsulfamoyl)benzamide

C19H20BrN3O3S2 — CID 41235531

IUPACN-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(diethylsulfamoyl)benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(Br)c3n2C)cc1
InChIInChI=1S/C19H20BrN3O3S2/c1-4-23(5-2)28(25,26)14-11-9-13(10-12-14)18(24)21-19-22(3)17-15(20)7-6-8-16(17)27-19/h6-12H,4-5H2,1-3H3/b21-19-
InChIKeyITIULAGEHPVLNZ-VZCXRCSSSA-N
MW482.43 g/mol
LogP3.77
Rot. Bonds5

About N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(diethylsulfamoyl)benzamide

N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(diethylsulfamoyl)benzamide (PubChem CID 41235531) has the molecular formula C19H20BrN3O3S2 and a molecular weight of 482.43 g/mol. Its IUPAC name is N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(diethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(diethylsulfamoyl)benzamide
PubChem CID41235531
Molecular FormulaC19H20BrN3O3S2
Molecular Weight482.43 g/mol
Exact Mass481.01
IUPAC NameN-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(diethylsulfamoyl)benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(Br)c3n2C)cc1
InChIInChI=1S/C19H20BrN3O3S2/c1-4-23(5-2)28(25,26)14-11-9-13(10-12-14)18(24)21-19-22(3)17-15(20)7-6-8-16(17)27-19/h6-12H,4-5H2,1-3H3/b21-19-
InChIKeyITIULAGEHPVLNZ-VZCXRCSSSA-N
XLogP3.77
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[bis(prop-2-enyl)sulfamoyl]-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 42388148
4-(diethylsulfamoyl)-N-(4-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41149378
4-(diethylsulfamoyl)-N-[3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41202390
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121044606
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 41235670
4-(diethylsulfamoyl)-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4614783
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045472
methyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4565809
4-(diethylsulfamoyl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide
CID 41235533
ethyl 2-[4-chloro-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41203695
ethyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41203689
4-[benzyl(methyl)sulfamoyl]-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2152749

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(diethylsulfamoyl)benzamide?
The IUPAC name of N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(diethylsulfamoyl)benzamide (CID 41235531) is N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(diethylsulfamoyl)benzamide.
What is the SMILES notation for N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(diethylsulfamoyl)benzamide?
The canonical SMILES for N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(diethylsulfamoyl)benzamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(Br)c3n2C)cc1.
What is the InChIKey of N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(diethylsulfamoyl)benzamide?
The InChIKey is ITIULAGEHPVLNZ-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H20BrN3O3S2/c1-4-23(5-2)28(25,26)14-11-9-13(10-12-14)18(24)21-19-22(3)17-15(20)7-6-8-16(17)27-19/h6-12H,4-5H2,1-3H3/b21-19-.
What are the key properties of N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(diethylsulfamoyl)benzamide?
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(diethylsulfamoyl)benzamide has a molecular weight of 482.43 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(diethylsulfamoyl)benzamide is sourced from PubChem (CID 41235531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).