N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine

C17H17N3O4S — CID 6875435

IUPACN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCOc1ccc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)cc1OC
InChIInChI=1S/C17H17N3O4S/c1-20(17-13-6-4-5-7-16(13)25(21,22)19-17)18-11-12-8-9-14(23-2)15(10-12)24-3/h4-11H,1-3H3/b18-11+
InChIKeyRDKQLMYKTSKGSD-WOJGMQOQSA-N
MW359.41 g/mol
LogP2.12
Rot. Bonds4

About N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 6875435) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID6875435
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCOc1ccc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)cc1OC
InChIInChI=1S/C17H17N3O4S/c1-20(17-13-6-4-5-7-16(13)25(21,22)19-17)18-11-12-8-9-14(23-2)15(10-12)24-3/h4-11H,1-3H3/b18-11+
InChIKeyRDKQLMYKTSKGSD-WOJGMQOQSA-N
XLogP2.12
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[(2E)-1-(1,1-dioxido-1,2-benzothiazol-3-yl)-2-(3,4,5-trimethoxybenzylidene)hydrazinyl]ethanol
CID 9619566
3,4-Dimethoxybenzaldehyde (1,1-dioxido-1,2-benzisothiazol-3-yl)hydrazone
CID 9655392
3-[(2E)-1-methyl-2-(3,4,5-trimethoxybenzylidene)hydrazinyl]-1,2-benzothiazole 1,1-dioxide
CID 9678016
3-[(2E)-2-(4-methoxybenzylidene)-1-methylhydrazinyl]-1,2-benzothiazole 1,1-dioxide
CID 9623143
4-Methoxybenzaldehyde (1,1-dioxido-1,2-benzisothiazol-3-yl)hydrazone
CID 5332515
4-{(E)-[(1,1-dioxido-1,2-benzisothiazol-3-yl)hydrazono]methyl}-2-methoxyphenyl acetate
CID 9642299
3-{2-[(5-Methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-1-methylhydrazinyl}-1H-1lambda~6~,2-benzothiazole-1,1-dione
CID 135752336
3-[(2E)-2-(2,5-dimethoxybenzylidene)-1-(1,1-dioxido-1,2-benzisothiazol-3-yl)hydrazino]propanenitrile
CID 9606715
3,4,5-Trimethoxybenzaldehyde (1,1-dioxido-1,2-benzisothiazol-3-yl)hydrazone
CID 9643551
5-{(E)-[(1,1-dioxido-1,2-benzisothiazol-3-yl)hydrazono]methyl}-2-methoxyphenyl acetate
CID 9678695
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N,2-dimethylbenzenesulfonamide
CID 162649187
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methylbenzenesulfonamide
CID 162651456

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine (CID 6875435) is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine is COc1ccc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)cc1OC.
What is the InChIKey of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is RDKQLMYKTSKGSD-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-20(17-13-6-4-5-7-16(13)25(21,22)19-17)18-11-12-8-9-14(23-2)15(10-12)24-3/h4-11H,1-3H3/b18-11+.
What are the key properties of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine?
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 359.41 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 6875435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).