3-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide

C22H15BrN4O3S — CID 44944539

IUPAC3-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
SMILESCc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])cc3)C(=O)c3cccc(Br)c3)sc2c1
InChIInChI=1S/C22H15BrN4O3S/c1-14-5-10-19-20(11-14)31-22(25-19)26(21(28)16-3-2-4-17(23)12-16)24-13-15-6-8-18(9-7-15)27(29)30/h2-13H,1H3/b24-13+
InChIKeyWBRVFINWFBJVJU-ZMOGYAJESA-N
MW495.36 g/mol
LogP5.96
Rot. Bonds5

About 3-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide

3-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (PubChem CID 44944539) has the molecular formula C22H15BrN4O3S and a molecular weight of 495.36 g/mol. Its IUPAC name is 3-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
PubChem CID44944539
Molecular FormulaC22H15BrN4O3S
Molecular Weight495.36 g/mol
Exact Mass494.00
IUPAC Name3-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
SMILESCc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])cc3)C(=O)c3cccc(Br)c3)sc2c1
InChIInChI=1S/C22H15BrN4O3S/c1-14-5-10-19-20(11-14)31-22(25-19)26(21(28)16-3-2-4-17(23)12-16)24-13-15-6-8-18(9-7-15)27(29)30/h2-13H,1H3/b24-13+
InChIKeyWBRVFINWFBJVJU-ZMOGYAJESA-N
XLogP5.96
TPSA88.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.36
LogP ≤ 55.96
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-(6-methyl-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944532
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzamide
CID 44941997
3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944566
3-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944635
N-[(E)-(4-bromophenyl)methylideneamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44943989
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-3-phenoxybenzamide
CID 44942160
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 44941609
N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44944188
3-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44944443
N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide
CID 44944547
N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44944353
N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrothiophene-2-carboxamide
CID 44944458

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 3-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (CID 44944539) is 3-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 3-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is Cc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])cc3)C(=O)c3cccc(Br)c3)sc2c1.
What is the InChIKey of 3-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
The InChIKey is WBRVFINWFBJVJU-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H15BrN4O3S/c1-14-5-10-19-20(11-14)31-22(25-19)26(21(28)16-3-2-4-17(23)12-16)24-13-15-6-8-18(9-7-15)27(29)30/h2-13H,1H3/b24-13+.
What are the key properties of 3-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
3-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide has a molecular weight of 495.36 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 44944539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).