N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,4-dimethylbenzamide

C21H16F2N2O2S — CID 30708678

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(Cc2ccco2)c2nc3c(F)cc(F)cc3s2)cc1C
InChIInChI=1S/C21H16F2N2O2S/c1-12-5-6-14(8-13(12)2)20(26)25(11-16-4-3-7-27-16)21-24-19-17(23)9-15(22)10-18(19)28-21/h3-10H,11H2,1-2H3
InChIKeyFYLITOBWUCRMCP-UHFFFAOYSA-N
MW398.43 g/mol
LogP5.63
Rot. Bonds4

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,4-dimethylbenzamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,4-dimethylbenzamide (PubChem CID 30708678) has the molecular formula C21H16F2N2O2S and a molecular weight of 398.43 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,4-dimethylbenzamide
PubChem CID30708678
Molecular FormulaC21H16F2N2O2S
Molecular Weight398.43 g/mol
Exact Mass398.09
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(Cc2ccco2)c2nc3c(F)cc(F)cc3s2)cc1C
InChIInChI=1S/C21H16F2N2O2S/c1-12-5-6-14(8-13(12)2)20(26)25(11-16-4-3-7-27-16)21-24-19-17(23)9-15(22)10-18(19)28-21/h3-10H,11H2,1-2H3
InChIKeyFYLITOBWUCRMCP-UHFFFAOYSA-N
XLogP5.63
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.43
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(2,4-dimethylphenyl)-N-(furan-2-ylmethyl)acetamide
CID 30708932
4-[cyclopropyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 41364499
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(furan-2-ylmethyl)benzamide
CID 44949280
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-morpholin-4-ylsulfonylbenzamide
CID 44949258
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide
CID 30708667
(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 30708695
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-methylbenzamide
CID 30707584
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-fluoro-N-(furan-2-ylmethyl)benzamide
CID 30709797
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-methylbenzamide
CID 30713044
(E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 30708714
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-methylbenzamide
CID 30713046
N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide
CID 41110546

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,4-dimethylbenzamide?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,4-dimethylbenzamide (CID 30708678) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,4-dimethylbenzamide.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,4-dimethylbenzamide?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,4-dimethylbenzamide is Cc1ccc(C(=O)N(Cc2ccco2)c2nc3c(F)cc(F)cc3s2)cc1C.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,4-dimethylbenzamide?
The InChIKey is FYLITOBWUCRMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O2S/c1-12-5-6-14(8-13(12)2)20(26)25(11-16-4-3-7-27-16)21-24-19-17(23)9-15(22)10-18(19)28-21/h3-10H,11H2,1-2H3.
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,4-dimethylbenzamide?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,4-dimethylbenzamide has a molecular weight of 398.43 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,4-dimethylbenzamide is sourced from PubChem (CID 30708678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).