N-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine

C15H12N4O4S — CID 6187283

IUPACN-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCN(/N=C\c1cccc([N+](=O)[O-])c1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H12N4O4S/c1-18(16-10-11-5-4-6-12(9-11)19(20)21)15-13-7-2-3-8-14(13)24(22,23)17-15/h2-10H,1H3/b16-10-
InChIKeyXLMUENQCGZWMCX-YBEGLDIGSA-N
MW344.35 g/mol
LogP2.01
Rot. Bonds3

About N-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine

N-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 6187283) has the molecular formula C15H12N4O4S and a molecular weight of 344.35 g/mol. Its IUPAC name is N-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID6187283
Molecular FormulaC15H12N4O4S
Molecular Weight344.35 g/mol
Exact Mass344.06
IUPAC NameN-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCN(/N=C\c1cccc([N+](=O)[O-])c1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H12N4O4S/c1-18(16-10-11-5-4-6-12(9-11)19(20)21)15-13-7-2-3-8-14(13)24(22,23)17-15/h2-10H,1H3/b16-10-
InChIKeyXLMUENQCGZWMCX-YBEGLDIGSA-N
XLogP2.01
TPSA105.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1,1-dioxo-N-(pyridin-2-ylmethylideneamino)-1,2-benzothiazol-3-amine
CID 5237949
N-methyl-N-[(5-methylfuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine
CID 4614007
3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-nitrophenyl)methylideneamino]amino]propanenitrile
CID 21229809
N-[(3-nitrophenyl)methylideneamino]-N-phenylaniline
CID 2850900
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(4-methoxyphenyl)methylideneamino]amino]ethyl 4-nitrobenzoate
CID 94849331
3-(3-nitrophenyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 3624238
1-(3-nitrophenyl)-N-pyridin-2-ylmethanimine
CID 692052
4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-ethylhydrazinylidene]methyl]-2-methoxyphenol
CID 137211792
N-[(3-nitrophenyl)methylideneamino]propan-2-imine
CID 778583
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
[2-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 2-fluorobenzoate
CID 1253620
N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]amino]propanamide
CID 6120214

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine (CID 6187283) is N-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine is CN(/N=C\c1cccc([N+](=O)[O-])c1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is XLMUENQCGZWMCX-YBEGLDIGSA-N. The full InChI is InChI=1S/C15H12N4O4S/c1-18(16-10-11-5-4-6-12(9-11)19(20)21)15-13-7-2-3-8-14(13)24(22,23)17-15/h2-10H,1H3/b16-10-.
What are the key properties of N-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine?
N-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 344.35 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 6187283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).