N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2,6-difluorobenzamide

C20H14F2N2OS2 — CID 16874519

IUPACN-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2,6-difluorobenzamide
SMILESCc1sc(NC(=O)c2c(F)cccc2F)c(-c2nc3ccccc3s2)c1C
InChIInChI=1S/C20H14F2N2OS2/c1-10-11(2)26-20(24-18(25)17-12(21)6-5-7-13(17)22)16(10)19-23-14-8-3-4-9-15(14)27-19/h3-9H,1-2H3,(H,24,25)
InChIKeyFMMASTOSTLKZOX-UHFFFAOYSA-N
MW400.48 g/mol
LogP6.17
Rot. Bonds3

About N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2,6-difluorobenzamide

N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2,6-difluorobenzamide (PubChem CID 16874519) has the molecular formula C20H14F2N2OS2 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2,6-difluorobenzamide
PubChem CID16874519
Molecular FormulaC20H14F2N2OS2
Molecular Weight400.48 g/mol
Exact Mass400.05
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2,6-difluorobenzamide
SMILESCc1sc(NC(=O)c2c(F)cccc2F)c(-c2nc3ccccc3s2)c1C
InChIInChI=1S/C20H14F2N2OS2/c1-10-11(2)26-20(24-18(25)17-12(21)6-5-7-13(17)22)16(10)19-23-14-8-3-4-9-15(14)27-19/h3-9H,1-2H3,(H,24,25)
InChIKeyFMMASTOSTLKZOX-UHFFFAOYSA-N
XLogP6.17
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]naphthalene-2-carboxamide
CID 16874515
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2,4-dichlorobenzamide
CID 16874469
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,6-difluorobenzamide
CID 44949763
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2-phenylsulfanylacetamide
CID 16874537
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18580114
2-(benzenesulfonamido)-N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]benzamide
CID 16874544
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide
CID 16874501
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloro-6-fluorobenzamide
CID 121028621
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-(4-chlorophenyl)sulfonylpropanamide
CID 18580121
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18580115
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[bis(prop-2-enyl)sulfamoyl]benzamide
CID 16874500
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide
CID 16874523

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2,6-difluorobenzamide (CID 16874519) is N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2,6-difluorobenzamide is Cc1sc(NC(=O)c2c(F)cccc2F)c(-c2nc3ccccc3s2)c1C.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2,6-difluorobenzamide?
The InChIKey is FMMASTOSTLKZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N2OS2/c1-10-11(2)26-20(24-18(25)17-12(21)6-5-7-13(17)22)16(10)19-23-14-8-3-4-9-15(14)27-19/h3-9H,1-2H3,(H,24,25).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2,6-difluorobenzamide?
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2,6-difluorobenzamide has a molecular weight of 400.48 g/mol, XLogP of 6.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 16874519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).