N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide

C18H18N2OS2 — CID 937136

IUPACN-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
SMILESCC(C)CSc1nc2ccc(NC(=O)c3ccccc3)cc2s1
InChIInChI=1S/C18H18N2OS2/c1-12(2)11-22-18-20-15-9-8-14(10-16(15)23-18)19-17(21)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H,19,21)
InChIKeyNFEHSVWVXKBZTR-UHFFFAOYSA-N
MW342.49 g/mol
LogP5.30
Rot. Bonds5

About N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide

N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide (PubChem CID 937136) has the molecular formula C18H18N2OS2 and a molecular weight of 342.49 g/mol. Its IUPAC name is N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

Compound NameN-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
PubChem CID937136
Molecular FormulaC18H18N2OS2
Molecular Weight342.49 g/mol
Exact Mass342.09
IUPAC NameN-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
SMILESCC(C)CSc1nc2ccc(NC(=O)c3ccccc3)cc2s1
InChIInChI=1S/C18H18N2OS2/c1-12(2)11-22-18-20-15-9-8-14(10-16(15)23-18)19-17(21)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H,19,21)
InChIKeyNFEHSVWVXKBZTR-UHFFFAOYSA-N
XLogP5.30
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.49
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 3772379
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 959118
3-methyl-N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 2034693
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 937848
N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23940903
N-[1-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-1-oxopropan-2-yl]benzamide
CID 24636449
N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 1294254
4-chloro-N-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264001
N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 1290978
N-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-4-decoxybenzamide
CID 124529818
N-[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]benzamide
CID 46290872
N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-methylsulfonylbenzamide
CID 5019530

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide?
The IUPAC name of N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide (CID 937136) is N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide.
What is the SMILES notation for N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide?
The canonical SMILES for N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide is CC(C)CSc1nc2ccc(NC(=O)c3ccccc3)cc2s1.
What is the InChIKey of N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide?
The InChIKey is NFEHSVWVXKBZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS2/c1-12(2)11-22-18-20-15-9-8-14(10-16(15)23-18)19-17(21)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H,19,21).
What are the key properties of N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide?
N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 342.49 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 937136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).