N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide

C21H15BrFN3O3S2 — CID 121044606

IUPACN-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide
SMILESCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)sc2cccc(Br)c21
InChIInChI=1S/C21H15BrFN3O3S2/c1-26-19-17(22)3-2-4-18(19)30-21(26)24-20(27)13-5-9-15(10-6-13)25-31(28,29)16-11-7-14(23)8-12-16/h2-12,25H,1H3/b24-21-
InChIKeyDYKKZECHWASGRC-FLFQWRMESA-N
MW520.41 g/mol
LogP4.68
Rot. Bonds4

About N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide

N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide (PubChem CID 121044606) has the molecular formula C21H15BrFN3O3S2 and a molecular weight of 520.41 g/mol. Its IUPAC name is N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide
PubChem CID121044606
Molecular FormulaC21H15BrFN3O3S2
Molecular Weight520.41 g/mol
Exact Mass518.97
IUPAC NameN-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide
SMILESCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)sc2cccc(Br)c21
InChIInChI=1S/C21H15BrFN3O3S2/c1-26-19-17(22)3-2-4-18(19)30-21(26)24-20(27)13-5-9-15(10-6-13)25-31(28,29)16-11-7-14(23)8-12-16/h2-12,25H,1H3/b24-21-
InChIKeyDYKKZECHWASGRC-FLFQWRMESA-N
XLogP4.68
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.41
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045472
N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121044066
4-(benzenesulfonamido)-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043813
4-[(4-fluorophenyl)sulfonylamino]-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121044492
N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121044636
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(diethylsulfamoyl)benzamide
CID 41235531
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121044614
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 41235670
4-[bis(prop-2-enyl)sulfamoyl]-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 42388148
N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 121042586
4-(benzenesulfonamido)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043630
4-[(4-fluorophenyl)sulfonylamino]-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121044589

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide?
The IUPAC name of N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide (CID 121044606) is N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide?
The canonical SMILES for N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide is Cn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)sc2cccc(Br)c21.
What is the InChIKey of N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide?
The InChIKey is DYKKZECHWASGRC-FLFQWRMESA-N. The full InChI is InChI=1S/C21H15BrFN3O3S2/c1-26-19-17(22)3-2-4-18(19)30-21(26)24-20(27)13-5-9-15(10-6-13)25-31(28,29)16-11-7-14(23)8-12-16/h2-12,25H,1H3/b24-21-.
What are the key properties of N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide?
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide has a molecular weight of 520.41 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 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-[(4-fluorophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121044606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).