5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine;ethane

C20H28N2S — CID 142394294

IUPAC5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine;ethane
SMILESCC.CC1=c2nc(C3=CCC=C(N(C)C)C=C3)sc2=C(C)CC1
InChIInChI=1S/C18H22N2S.C2H6/c1-12-8-9-13(2)17-16(12)19-18(21-17)14-6-5-7-15(11-10-14)20(3)4;1-2/h6-7,10-11H,5,8-9H2,1-4H3;1-2H3
InChIKeyGWALTRQZNQAORF-UHFFFAOYSA-N
MW328.53 g/mol
LogP4.09
Rot. Bonds2

About 5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine;ethane

5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine;ethane (PubChem CID 142394294) has the molecular formula C20H28N2S and a molecular weight of 328.53 g/mol. Its IUPAC name is 5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine;ethane.

Molecular Properties

Compound Name5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine;ethane
PubChem CID142394294
Molecular FormulaC20H28N2S
Molecular Weight328.53 g/mol
Exact Mass328.20
IUPAC Name5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine;ethane
SMILESCC.CC1=c2nc(C3=CCC=C(N(C)C)C=C3)sc2=C(C)CC1
InChIInChI=1S/C18H22N2S.C2H6/c1-12-8-9-13(2)17-16(12)19-18(21-17)14-6-5-7-15(11-10-14)20(3)4;1-2/h6-7,10-11H,5,8-9H2,1-4H3;1-2H3
InChIKeyGWALTRQZNQAORF-UHFFFAOYSA-N
XLogP4.09
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole
CID 142358274
4,7-dimethyl-2-[(3E,5Z)-8-methylnona-1,3,5-trien-4-yl]-5,6-dihydro-1,3-benzothiazole
CID 142358276
5,5-Dimethyl-2-(4-methylcyclohexa-1,3-dien-1-yl)cyclohepta[d][1,3]thiazole
CID 143039092
(4E,5E)-2-cyclohexa-1,3-dien-1-yl-4,5-di(ethylidene)-1,3-thiazole
CID 163629756
5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine
CID 142394295
(4E)-5-methylidene-2-[(3E,5Z)-5-methylocta-1,3,5,7-tetraen-4-yl]-4-[(Z)-3-methylpent-3-enylidene]-1,3-thiazole
CID 144513130

Frequently Asked Questions

What is the IUPAC name of 5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine;ethane?
The IUPAC name of 5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine;ethane (CID 142394294) is 5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine;ethane.
What is the SMILES notation for 5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine;ethane?
The canonical SMILES for 5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine;ethane is CC.CC1=c2nc(C3=CCC=C(N(C)C)C=C3)sc2=C(C)CC1.
What is the InChIKey of 5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine;ethane?
The InChIKey is GWALTRQZNQAORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S.C2H6/c1-12-8-9-13(2)17-16(12)19-18(21-17)14-6-5-7-15(11-10-14)20(3)4;1-2/h6-7,10-11H,5,8-9H2,1-4H3;1-2H3.
What are the key properties of 5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine;ethane?
5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine;ethane has a molecular weight of 328.53 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine;ethane is sourced from PubChem (CID 142394294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).