N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide

C23H20N2OS2 — CID 41110127

IUPACN-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
SMILESCSc1cccc(C(=O)N(Cc2ccccc2)c2nc3ccc(C)cc3s2)c1
InChIInChI=1S/C23H20N2OS2/c1-16-11-12-20-21(13-16)28-23(24-20)25(15-17-7-4-3-5-8-17)22(26)18-9-6-10-19(14-18)27-2/h3-14H,15H2,1-2H3
InChIKeySHQOCBUKTRWPCA-UHFFFAOYSA-N
MW404.56 g/mol
LogP6.17
Rot. Bonds5

About N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide

N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide (PubChem CID 41110127) has the molecular formula C23H20N2OS2 and a molecular weight of 404.56 g/mol. Its IUPAC name is N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
PubChem CID41110127
Molecular FormulaC23H20N2OS2
Molecular Weight404.56 g/mol
Exact Mass404.10
IUPAC NameN-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
SMILESCSc1cccc(C(=O)N(Cc2ccccc2)c2nc3ccc(C)cc3s2)c1
InChIInChI=1S/C23H20N2OS2/c1-16-11-12-20-21(13-16)28-23(24-20)25(15-17-7-4-3-5-8-17)22(26)18-9-6-10-19(14-18)27-2/h3-14H,15H2,1-2H3
InChIKeySHQOCBUKTRWPCA-UHFFFAOYSA-N
XLogP6.17
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.56
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41110261
N-benzyl-4-(dimethylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41055287
N-benzyl-3,4-dimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 8670835
N-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 41318980
N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
CID 41110107
N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41115302
3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40508102
N-benzyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41115646
N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41116033
N-benzyl-2-(2,4-dimethylphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41110131
N-(1,3-benzothiazol-2-yl)-N-benzyl-3-fluorobenzamide
CID 8670777
N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 7917960

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide?
The IUPAC name of N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide (CID 41110127) is N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide.
What is the SMILES notation for N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide?
The canonical SMILES for N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide is CSc1cccc(C(=O)N(Cc2ccccc2)c2nc3ccc(C)cc3s2)c1.
What is the InChIKey of N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide?
The InChIKey is SHQOCBUKTRWPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2OS2/c1-16-11-12-20-21(13-16)28-23(24-20)25(15-17-7-4-3-5-8-17)22(26)18-9-6-10-19(14-18)27-2/h3-14H,15H2,1-2H3.
What are the key properties of N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide?
N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide has a molecular weight of 404.56 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide is sourced from PubChem (CID 41110127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).