N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide

C15H13BrN2O2S2 — CID 40849297

IUPACN-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
SMILESCCn1c(=NS(=O)(=O)c2ccccc2)sc2cc(Br)ccc21
InChIInChI=1S/C15H13BrN2O2S2/c1-2-18-13-9-8-11(16)10-14(13)21-15(18)17-22(19,20)12-6-4-3-5-7-12/h3-10H,2H2,1H3
InChIKeyZMBKAHPDXKTCTK-UHFFFAOYSA-N
MW397.32 g/mol
LogP3.77
Rot. Bonds3

About N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide

N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide (PubChem CID 40849297) has the molecular formula C15H13BrN2O2S2 and a molecular weight of 397.32 g/mol. Its IUPAC name is N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide.

Molecular Properties

Compound NameN-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
PubChem CID40849297
Molecular FormulaC15H13BrN2O2S2
Molecular Weight397.32 g/mol
Exact Mass395.96
IUPAC NameN-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
SMILESCCn1c(=NS(=O)(=O)c2ccccc2)sc2cc(Br)ccc21
InChIInChI=1S/C15H13BrN2O2S2/c1-2-18-13-9-8-11(16)10-14(13)21-15(18)17-22(19,20)12-6-4-3-5-7-12/h3-10H,2H2,1H3
InChIKeyZMBKAHPDXKTCTK-UHFFFAOYSA-N
XLogP3.77
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(NZ)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16936963
(NZ)-N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 16937386
N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 40891775
N-(6-methylsulfanyl-3-propyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 40849467
N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-chlorobenzenesulfonamide
CID 40892005
(NZ)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937099
methyl 2-[(2Z)-6-bromo-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937248
ethyl 2-[(2Z)-6-bromo-2-(4-fluorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937893
N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide
CID 40892134
(NZ)-N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937019
(NZ)-N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-chlorobenzenesulfonamide
CID 16937597
4-benzyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5079509

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide?
The IUPAC name of N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide (CID 40849297) is N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide.
What is the SMILES notation for N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide?
The canonical SMILES for N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide is CCn1c(=NS(=O)(=O)c2ccccc2)sc2cc(Br)ccc21.
What is the InChIKey of N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide?
The InChIKey is ZMBKAHPDXKTCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2S2/c1-2-18-13-9-8-11(16)10-14(13)21-15(18)17-22(19,20)12-6-4-3-5-7-12/h3-10H,2H2,1H3.
What are the key properties of N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide?
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide has a molecular weight of 397.32 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide is sourced from PubChem (CID 40849297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).