1,1-dioxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-1,2-benzothiazol-3-imine

C21H20N2O3S — CID 137266143

IUPAC1,1-dioxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-1,2-benzothiazol-3-imine
SMILESCC(C)Oc1ccc2ccccc2c1C/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C21H20N2O3S/c1-14(2)26-19-12-11-15-7-3-4-8-16(15)18(19)13-22-21-17-9-5-6-10-20(17)27(24,25)23-21/h3-12,14H,13H2,1-2H3,(H,22,23)
InChIKeyANXVFZHTXGQJIR-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.87
Rot. Bonds4

About 1,1-dioxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-1,2-benzothiazol-3-imine

1,1-dioxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-1,2-benzothiazol-3-imine (PubChem CID 137266143) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1,1-dioxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-1,2-benzothiazol-3-imine.

Molecular Properties

Compound Name1,1-dioxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-1,2-benzothiazol-3-imine
PubChem CID137266143
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name1,1-dioxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-1,2-benzothiazol-3-imine
SMILESCC(C)Oc1ccc2ccccc2c1C/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C21H20N2O3S/c1-14(2)26-19-12-11-15-7-3-4-8-16(15)18(19)13-22-21-17-9-5-6-10-20(17)27(24,25)23-21/h3-12,14H,13H2,1-2H3,(H,22,23)
InChIKeyANXVFZHTXGQJIR-UHFFFAOYSA-N
XLogP3.87
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135401644
1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
CID 135452609
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-methylpropanoate
CID 135404021
N-[[1-(2-methylpropyl)cyclopropyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137248306
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766471
1,1-dioxo-N-pentan-2-yl-1,2-benzothiazol-3-imine
CID 135907448
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1,1-difluoropropan-2-ol
CID 136794774
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide
CID 135728938
N-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135914900
3-methylbutyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135935777
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135714229
N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-2-methylpropanamide
CID 137258089

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-1,2-benzothiazol-3-imine?
The IUPAC name of 1,1-dioxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-1,2-benzothiazol-3-imine (CID 137266143) is 1,1-dioxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-1,2-benzothiazol-3-imine.
What is the SMILES notation for 1,1-dioxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-1,2-benzothiazol-3-imine?
The canonical SMILES for 1,1-dioxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-1,2-benzothiazol-3-imine is CC(C)Oc1ccc2ccccc2c1C/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of 1,1-dioxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-1,2-benzothiazol-3-imine?
The InChIKey is ANXVFZHTXGQJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-14(2)26-19-12-11-15-7-3-4-8-16(15)18(19)13-22-21-17-9-5-6-10-20(17)27(24,25)23-21/h3-12,14H,13H2,1-2H3,(H,22,23).
What are the key properties of 1,1-dioxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-1,2-benzothiazol-3-imine?
1,1-dioxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-1,2-benzothiazol-3-imine has a molecular weight of 380.47 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-1,2-benzothiazol-3-imine is sourced from PubChem (CID 137266143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).