N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine

C18H18N2O2S — CID 137264965

IUPACN-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCC1(C)CC(/N=C2\NS(=O)(=O)c3ccccc32)c2ccccc21
InChIInChI=1S/C18H18N2O2S/c1-18(2)11-15(12-7-3-5-9-14(12)18)19-17-13-8-4-6-10-16(13)23(21,22)20-17/h3-10,15H,11H2,1-2H3,(H,19,20)
InChIKeyXVSSIQXWSXUMPK-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.15
Rot. Bonds1

About N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine

N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine (PubChem CID 137264965) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine.

Molecular Properties

Compound NameN-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
PubChem CID137264965
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC NameN-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCC1(C)CC(/N=C2\NS(=O)(=O)c3ccccc32)c2ccccc21
InChIInChI=1S/C18H18N2O2S/c1-18(2)11-15(12-7-3-5-9-14(12)18)19-17-13-8-4-6-10-16(13)23(21,22)20-17/h3-10,15H,11H2,1-2H3,(H,19,20)
InChIKeyXVSSIQXWSXUMPK-UHFFFAOYSA-N
XLogP3.15
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2-benzothiazol-3-imine
CID 135682427
N-cyclooctyl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135935028
N-cyclohex-3-en-1-yl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135996452
N-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135914900
N-[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137264784
1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
CID 135452609
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-methylpropanoic acid
CID 135399643
N-(1-cyclohexylpiperidin-3-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137268400
1,1-dioxo-N-[[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]-1,2-benzothiazol-3-imine
CID 135897522
N-(3-ethoxyspiro[3.5]nonan-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137263025
N-[(1-methylsulfanylcyclopropyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136872422
1,1-dioxo-N-pentan-2-yl-1,2-benzothiazol-3-imine
CID 135907448

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine?
The IUPAC name of N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine (CID 137264965) is N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine.
What is the SMILES notation for N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine?
The canonical SMILES for N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine is CC1(C)CC(/N=C2\NS(=O)(=O)c3ccccc32)c2ccccc21.
What is the InChIKey of N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine?
The InChIKey is XVSSIQXWSXUMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-18(2)11-15(12-7-3-5-9-14(12)18)19-17-13-8-4-6-10-16(13)23(21,22)20-17/h3-10,15H,11H2,1-2H3,(H,19,20).
What are the key properties of N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine?
N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine has a molecular weight of 326.42 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine is sourced from PubChem (CID 137264965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).