N-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]aniline

C20H15N3O3S — CID 169382806

IUPACN-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]aniline
SMILESO=S1(=O)N=C(Oc2ccc(C=NNc3ccccc3)cc2)c2ccccc21
InChIInChI=1S/C20H15N3O3S/c24-27(25)19-9-5-4-8-18(19)20(23-27)26-17-12-10-15(11-13-17)14-21-22-16-6-2-1-3-7-16/h1-14,22H
InChIKeyIMVUXFOOOFCLSL-UHFFFAOYSA-N
MW377.43 g/mol
LogP3.66
Rot. Bonds4

About N-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]aniline

N-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]aniline (PubChem CID 169382806) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is N-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]aniline.

Molecular Properties

Compound NameN-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]aniline
PubChem CID169382806
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC NameN-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]aniline
SMILESO=S1(=O)N=C(Oc2ccc(C=NNc3ccccc3)cc2)c2ccccc21
InChIInChI=1S/C20H15N3O3S/c24-27(25)19-9-5-4-8-18(19)20(23-27)26-17-12-10-15(11-13-17)14-21-22-16-6-2-1-3-7-16/h1-14,22H
InChIKeyIMVUXFOOOFCLSL-UHFFFAOYSA-N
XLogP3.66
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]urea
CID 168532831
[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]thiourea
CID 71820212
N-[[4-(4-fluorophenoxy)phenyl]methylideneamino]aniline
CID 169381600
2-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576179
N-[[4-(3,5-dimethylphenoxy)phenyl]methylideneamino]aniline
CID 110840192
N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]aniline
CID 110840189
3-[4-(2-methylbutan-2-yl)phenoxy]-1,2-benzothiazole 1,1-dioxide
CID 689398
N-[[4-(2,3-dimethylphenoxy)phenyl]methylideneamino]aniline
CID 110840190
4-[2-[[4-(2-methylphenoxy)phenyl]methylidene]hydrazinyl]benzoic acid
CID 110841204
N-[(E)-(4-butoxyphenyl)methylideneamino]aniline
CID 110337210
N-[(E)-(4-propoxyphenyl)methylideneamino]aniline
CID 110337849
N-[[4-(dipropylamino)phenyl]methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine
CID 3468738

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]aniline?
The IUPAC name of N-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]aniline (CID 169382806) is N-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]aniline.
What is the SMILES notation for N-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]aniline?
The canonical SMILES for N-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]aniline is O=S1(=O)N=C(Oc2ccc(C=NNc3ccccc3)cc2)c2ccccc21.
What is the InChIKey of N-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]aniline?
The InChIKey is IMVUXFOOOFCLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3S/c24-27(25)19-9-5-4-8-18(19)20(23-27)26-17-12-10-15(11-13-17)14-21-22-16-6-2-1-3-7-16/h1-14,22H.
What are the key properties of N-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]aniline?
N-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]aniline has a molecular weight of 377.43 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]aniline is sourced from PubChem (CID 169382806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).