N'-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methylethane-1,2-diamine

C12H17N3OS — CID 123503017

IUPACN'-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methylethane-1,2-diamine
SMILESCCOc1ccc2nc(N(C)CCN)sc2c1
InChIInChI=1S/C12H17N3OS/c1-3-16-9-4-5-10-11(8-9)17-12(14-10)15(2)7-6-13/h4-5,8H,3,6-7,13H2,1-2H3
InChIKeyFHIIWANMFPINNG-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.09
Rot. Bonds5

About N'-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methylethane-1,2-diamine

N'-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methylethane-1,2-diamine (PubChem CID 123503017) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is N'-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methylethane-1,2-diamine
PubChem CID123503017
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC NameN'-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methylethane-1,2-diamine
SMILESCCOc1ccc2nc(N(C)CCN)sc2c1
InChIInChI=1S/C12H17N3OS/c1-3-16-9-4-5-10-11(8-9)17-12(14-10)15(2)7-6-13/h4-5,8H,3,6-7,13H2,1-2H3
InChIKeyFHIIWANMFPINNG-UHFFFAOYSA-N
XLogP2.09
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(6-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106663
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 7507488
N'-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191696
2-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropan-1-amine
CID 113308023
2-amino-1-(6-ethoxy-1,3-benzothiazol-2-yl)ethanol
CID 79518172
4-(6-ethoxy-1,3-benzothiazol-2-yl)pentan-1-amine
CID 113441133
6-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 22748454
N-[2-(dimethylamino)ethyl]-3,4-diethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43961088
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 7512091
3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropan-1-amine
CID 81072937
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41324589
4-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923050

Frequently Asked Questions

What is the IUPAC name of N'-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methylethane-1,2-diamine?
The IUPAC name of N'-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methylethane-1,2-diamine (CID 123503017) is N'-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methylethane-1,2-diamine is CCOc1ccc2nc(N(C)CCN)sc2c1.
What is the InChIKey of N'-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methylethane-1,2-diamine?
The InChIKey is FHIIWANMFPINNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-3-16-9-4-5-10-11(8-9)17-12(14-10)15(2)7-6-13/h4-5,8H,3,6-7,13H2,1-2H3.
What are the key properties of N'-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methylethane-1,2-diamine?
N'-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methylethane-1,2-diamine has a molecular weight of 251.35 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methylethane-1,2-diamine is sourced from PubChem (CID 123503017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).