N-(1,3-benzodioxol-5-yl)-4-methylsulfanyl-1,3-benzothiazol-2-amine

C15H12N2O2S2 — CID 43969103

IUPACN-(1,3-benzodioxol-5-yl)-4-methylsulfanyl-1,3-benzothiazol-2-amine
SMILESCSc1cccc2sc(Nc3ccc4c(c3)OCO4)nc12
InChIInChI=1S/C15H12N2O2S2/c1-20-12-3-2-4-13-14(12)17-15(21-13)16-9-5-6-10-11(7-9)19-8-18-10/h2-7H,8H2,1H3,(H,16,17)
InChIKeyWBEQCQXYXJKWBF-UHFFFAOYSA-N
MW316.41 g/mol
LogP4.49
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-4-methylsulfanyl-1,3-benzothiazol-2-amine

N-(1,3-benzodioxol-5-yl)-4-methylsulfanyl-1,3-benzothiazol-2-amine (PubChem CID 43969103) has the molecular formula C15H12N2O2S2 and a molecular weight of 316.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-methylsulfanyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-methylsulfanyl-1,3-benzothiazol-2-amine
PubChem CID43969103
Molecular FormulaC15H12N2O2S2
Molecular Weight316.41 g/mol
Exact Mass316.03
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-methylsulfanyl-1,3-benzothiazol-2-amine
SMILESCSc1cccc2sc(Nc3ccc4c(c3)OCO4)nc12
InChIInChI=1S/C15H12N2O2S2/c1-20-12-3-2-4-13-14(12)17-15(21-13)16-9-5-6-10-11(7-9)19-8-18-10/h2-7H,8H2,1H3,(H,16,17)
InChIKeyWBEQCQXYXJKWBF-UHFFFAOYSA-N
XLogP4.49
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-fluoro-1,3-benzothiazol-2-amine
CID 43306395
1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1,3-benzothiazol-2-yl)urea
CID 121082151
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzothiazol-2-amine
CID 28832815
6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19146479
5-(3,5-dimethoxyphenyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine
CID 8545174
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dimethoxy-1,3-benzothiazol-2-amine
CID 43968745
1-(3,5-dimethylphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121081214
1-(1,3-benzodioxol-5-yl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121082710
2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-sulfonamide
CID 7512999
5-(aminomethyl)-N-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-amine
CID 82480840
N-(2-methyl-1,3-benzothiazol-5-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine
CID 43968771
N-(4-methoxyphenyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine
CID 43968835

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-methylsulfanyl-1,3-benzothiazol-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-methylsulfanyl-1,3-benzothiazol-2-amine (CID 43969103) is N-(1,3-benzodioxol-5-yl)-4-methylsulfanyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-methylsulfanyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-methylsulfanyl-1,3-benzothiazol-2-amine is CSc1cccc2sc(Nc3ccc4c(c3)OCO4)nc12.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-methylsulfanyl-1,3-benzothiazol-2-amine?
The InChIKey is WBEQCQXYXJKWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S2/c1-20-12-3-2-4-13-14(12)17-15(21-13)16-9-5-6-10-11(7-9)19-8-18-10/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-methylsulfanyl-1,3-benzothiazol-2-amine?
N-(1,3-benzodioxol-5-yl)-4-methylsulfanyl-1,3-benzothiazol-2-amine has a molecular weight of 316.41 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-methylsulfanyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 43969103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).