N-(4-methyl-1,3-benzothiazol-2-yl)-3-(methylsulfinylmethyl)benzamide

C17H16N2O2S2 — CID 18138513

IUPACN-(4-methyl-1,3-benzothiazol-2-yl)-3-(methylsulfinylmethyl)benzamide
SMILESCc1cccc2sc(NC(=O)c3cccc(CS(C)=O)c3)nc12
InChIInChI=1S/C17H16N2O2S2/c1-11-5-3-8-14-15(11)18-17(22-14)19-16(20)13-7-4-6-12(9-13)10-23(2)21/h3-9H,10H2,1-2H3,(H,18,19,20)
InChIKeyRIOGWFNURHSMJD-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.74
Rot. Bonds4

About N-(4-methyl-1,3-benzothiazol-2-yl)-3-(methylsulfinylmethyl)benzamide

N-(4-methyl-1,3-benzothiazol-2-yl)-3-(methylsulfinylmethyl)benzamide (PubChem CID 18138513) has the molecular formula C17H16N2O2S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is N-(4-methyl-1,3-benzothiazol-2-yl)-3-(methylsulfinylmethyl)benzamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-benzothiazol-2-yl)-3-(methylsulfinylmethyl)benzamide
PubChem CID18138513
Molecular FormulaC17H16N2O2S2
Molecular Weight344.46 g/mol
Exact Mass344.07
IUPAC NameN-(4-methyl-1,3-benzothiazol-2-yl)-3-(methylsulfinylmethyl)benzamide
SMILESCc1cccc2sc(NC(=O)c3cccc(CS(C)=O)c3)nc12
InChIInChI=1S/C17H16N2O2S2/c1-11-5-3-8-14-15(11)18-17(22-14)19-16(20)13-7-4-6-12(9-13)10-23(2)21/h3-9H,10H2,1-2H3,(H,18,19,20)
InChIKeyRIOGWFNURHSMJD-UHFFFAOYSA-N
XLogP3.74
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methyl-1,3-benzothiazol-2-yl)-3-(pyrrolidin-1-ylmethyl)benzamide
CID 55985259
N-(4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 7266872
N-[5-methyl-4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-3-[[(R)-methylsulfinyl]methyl]benzamide
CID 97310908
N-(4-methyl-1,3-benzothiazol-2-yl)quinoxaline-6-carboxamide
CID 8840391
4-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 4551607
3-methoxy-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18126566
2-benzamido-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 16914998
4-acetamido-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 974126
4-ethylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7579181
4-(diethylamino)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 5072919
3-(methylsulfinylmethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 46551033
5-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-1H-pyrazole-3-carboxamide
CID 47293501

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-3-(methylsulfinylmethyl)benzamide?
The IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-3-(methylsulfinylmethyl)benzamide (CID 18138513) is N-(4-methyl-1,3-benzothiazol-2-yl)-3-(methylsulfinylmethyl)benzamide.
What is the SMILES notation for N-(4-methyl-1,3-benzothiazol-2-yl)-3-(methylsulfinylmethyl)benzamide?
The canonical SMILES for N-(4-methyl-1,3-benzothiazol-2-yl)-3-(methylsulfinylmethyl)benzamide is Cc1cccc2sc(NC(=O)c3cccc(CS(C)=O)c3)nc12.
What is the InChIKey of N-(4-methyl-1,3-benzothiazol-2-yl)-3-(methylsulfinylmethyl)benzamide?
The InChIKey is RIOGWFNURHSMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S2/c1-11-5-3-8-14-15(11)18-17(22-14)19-16(20)13-7-4-6-12(9-13)10-23(2)21/h3-9H,10H2,1-2H3,(H,18,19,20).
What are the key properties of N-(4-methyl-1,3-benzothiazol-2-yl)-3-(methylsulfinylmethyl)benzamide?
N-(4-methyl-1,3-benzothiazol-2-yl)-3-(methylsulfinylmethyl)benzamide has a molecular weight of 344.46 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-benzothiazol-2-yl)-3-(methylsulfinylmethyl)benzamide is sourced from PubChem (CID 18138513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).