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

C20H22N2OS2 — CID 2034693

IUPAC3-methyl-N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc3nc(SCCC(C)C)sc3c2)c1
InChIInChI=1S/C20H22N2OS2/c1-13(2)9-10-24-20-22-17-8-7-16(12-18(17)25-20)21-19(23)15-6-4-5-14(3)11-15/h4-8,11-13H,9-10H2,1-3H3,(H,21,23)
InChIKeyXHRVYKDODIMTAB-UHFFFAOYSA-N
MW370.54 g/mol
LogP6.00
Rot. Bonds6

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

3-methyl-N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]benzamide (PubChem CID 2034693) has the molecular formula C20H22N2OS2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 3-methyl-N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
PubChem CID2034693
Molecular FormulaC20H22N2OS2
Molecular Weight370.54 g/mol
Exact Mass370.12
IUPAC Name3-methyl-N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc3nc(SCCC(C)C)sc3c2)c1
InChIInChI=1S/C20H22N2OS2/c1-13(2)9-10-24-20-22-17-8-7-16(12-18(17)25-20)21-19(23)15-6-4-5-14(3)11-15/h4-8,11-13H,9-10H2,1-3H3,(H,21,23)
InChIKeyXHRVYKDODIMTAB-UHFFFAOYSA-N
XLogP6.00
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.54
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 937136
3-chloro-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 3772379
N-(2-amino-1,3-benzothiazol-6-yl)-3-methylbenzamide
CID 50882009
N-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-methylbenzamide
CID 163752210
3-methyl-N-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]butanamide
CID 23613231
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 937848
N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]formamide
CID 14348930
N-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide
CID 2179436
N-[2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide
CID 3426528
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 959118
4-chloro-N-[2-[(2,4-dimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]benzamide
CID 3475709
4-nitro-N-[2-(2-oxopropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 2294503

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]benzamide?
The IUPAC name of 3-methyl-N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]benzamide (CID 2034693) is 3-methyl-N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]benzamide.
What is the SMILES notation for 3-methyl-N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]benzamide?
The canonical SMILES for 3-methyl-N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]benzamide is Cc1cccc(C(=O)Nc2ccc3nc(SCCC(C)C)sc3c2)c1.
What is the InChIKey of 3-methyl-N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]benzamide?
The InChIKey is XHRVYKDODIMTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS2/c1-13(2)9-10-24-20-22-17-8-7-16(12-18(17)25-20)21-19(23)15-6-4-5-14(3)11-15/h4-8,11-13H,9-10H2,1-3H3,(H,21,23).
What are the key properties of 3-methyl-N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]benzamide?
3-methyl-N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 370.54 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 2034693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).