N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine

C16H13BrN4O5S — CID 5347373

IUPACN-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCOc1ccc(/C=N/N(C)C2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)cc1Br
InChIInChI=1S/C16H13BrN4O5S/c1-20(18-9-10-3-6-14(26-2)13(17)7-10)16-12-5-4-11(21(22)23)8-15(12)27(24,25)19-16/h3-9H,1-2H3/b18-9+
InChIKeyWYCWRURKMZPRDU-GIJQJNRQSA-N
MW453.27 g/mol
LogP2.78
Rot. Bonds4

About N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine

N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 5347373) has the molecular formula C16H13BrN4O5S and a molecular weight of 453.27 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID5347373
Molecular FormulaC16H13BrN4O5S
Molecular Weight453.27 g/mol
Exact Mass451.98
IUPAC NameN-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCOc1ccc(/C=N/N(C)C2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)cc1Br
InChIInChI=1S/C16H13BrN4O5S/c1-20(18-9-10-3-6-14(26-2)13(17)7-10)16-12-5-4-11(21(22)23)8-15(12)27(24,25)19-16/h3-9H,1-2H3/b18-9+
InChIKeyWYCWRURKMZPRDU-GIJQJNRQSA-N
XLogP2.78
TPSA114.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.27
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 9077620
3-(2-methoxyphenoxy)-6-nitro-1,2-benzothiazole 1,1-dioxide
CID 2841116
4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-2-ethoxyphenol
CID 135642975
azanium 6-nitro-1,1-dioxo-1,2-benzothiazol-3-olate
CID 110209394
N-methyl-1,1-dioxo-N-(pyridin-4-ylmethylideneamino)-1,2-benzothiazol-3-amine
CID 742063
2-[[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid
CID 110506957
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-nitroaniline
CID 9059222
1-(3-bromo-4-methoxyphenyl)-N-methoxymethanimine
CID 4181314
1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(3,4-dimethylphenyl)methanimine
CID 126217525
4-[(2-methoxy-5-nitrophenyl)iminomethyl]phenol
CID 693735
[3-[[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-(2-methylpropyl)amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid
CID 142449028
1-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine
CID 126206905

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine (CID 5347373) is N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine is COc1ccc(/C=N/N(C)C2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)cc1Br.
What is the InChIKey of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is WYCWRURKMZPRDU-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H13BrN4O5S/c1-20(18-9-10-3-6-14(26-2)13(17)7-10)16-12-5-4-11(21(22)23)8-15(12)27(24,25)19-16/h3-9H,1-2H3/b18-9+.
What are the key properties of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 453.27 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 5347373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).