N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide

C17H16N2OS2 — CID 937848

IUPACN-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide
SMILESCCSc1nc2ccc(NC(=O)c3ccc(C)cc3)cc2s1
InChIInChI=1S/C17H16N2OS2/c1-3-21-17-19-14-9-8-13(10-15(14)22-17)18-16(20)12-6-4-11(2)5-7-12/h4-10H,3H2,1-2H3,(H,18,20)
InChIKeyUCJRRQUTGJKFRD-UHFFFAOYSA-N
MW328.46 g/mol
LogP4.97
Rot. Bonds4

About N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide

N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide (PubChem CID 937848) has the molecular formula C17H16N2OS2 and a molecular weight of 328.46 g/mol. Its IUPAC name is N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide
PubChem CID937848
Molecular FormulaC17H16N2OS2
Molecular Weight328.46 g/mol
Exact Mass328.07
IUPAC NameN-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide
SMILESCCSc1nc2ccc(NC(=O)c3ccc(C)cc3)cc2s1
InChIInChI=1S/C17H16N2OS2/c1-3-21-17-19-14-9-8-13(10-15(14)22-17)18-16(20)12-6-4-11(2)5-7-12/h4-10H,3H2,1-2H3,(H,18,20)
InChIKeyUCJRRQUTGJKFRD-UHFFFAOYSA-N
XLogP4.97
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[2-[(4-methylbenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 23741959
4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264006
4-chloro-N-[2-[(2,4-dimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]benzamide
CID 3475709
N-(2-amino-1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 19894896
N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 937136
N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 23613262
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 959118
2-ethylsulfanyl-6-methyl-1,3-benzothiazole
CID 119093087
4-nitro-N-[2-(2-oxopropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 2294503
3-methyl-N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 2034693
2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 3640298
N-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide
CID 2179436

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide?
The IUPAC name of N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide (CID 937848) is N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide.
What is the SMILES notation for N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide?
The canonical SMILES for N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide is CCSc1nc2ccc(NC(=O)c3ccc(C)cc3)cc2s1.
What is the InChIKey of N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide?
The InChIKey is UCJRRQUTGJKFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS2/c1-3-21-17-19-14-9-8-13(10-15(14)22-17)18-16(20)12-6-4-11(2)5-7-12/h4-10H,3H2,1-2H3,(H,18,20).
What are the key properties of N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide?
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide has a molecular weight of 328.46 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide is sourced from PubChem (CID 937848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).