N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylbenzamide

C28H20N4O4S — CID 44945757

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylbenzamide
SMILESCOc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])cc3)C(=O)c3ccc(-c4ccccc4)cc3)sc2c1
InChIInChI=1S/C28H20N4O4S/c1-36-24-15-16-25-26(17-24)37-28(30-25)31(29-18-19-7-13-23(14-8-19)32(34)35)27(33)22-11-9-21(10-12-22)20-5-3-2-4-6-20/h2-18H,1H3/b29-18+
InChIKeyUPHRGKDKWISEPE-RDRPBHBLSA-N
MW508.56 g/mol
LogP6.56
Rot. Bonds7

About N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylbenzamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylbenzamide (PubChem CID 44945757) has the molecular formula C28H20N4O4S and a molecular weight of 508.56 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylbenzamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylbenzamide
PubChem CID44945757
Molecular FormulaC28H20N4O4S
Molecular Weight508.56 g/mol
Exact Mass508.12
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylbenzamide
SMILESCOc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])cc3)C(=O)c3ccc(-c4ccccc4)cc3)sc2c1
InChIInChI=1S/C28H20N4O4S/c1-36-24-15-16-25-26(17-24)37-28(30-25)31(29-18-19-7-13-23(14-8-19)32(34)35)27(33)22-11-9-21(10-12-22)20-5-3-2-4-6-20/h2-18H,1H3/b29-18+
InChIKeyUPHRGKDKWISEPE-RDRPBHBLSA-N
XLogP6.56
TPSA97.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.56
LogP ≤ 56.56
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-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylbenzamide
CID 44945943
N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44945829
3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44945764
N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
CID 44945185
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44943335
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 44945831
4-[benzyl(ethyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44945827
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenoxybenzamide
CID 44946006
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44945936
4-(dipropylsulfamoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44945772
(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-nitrophenyl)prop-2-enamide
CID 44945985
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44945798

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylbenzamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylbenzamide (CID 44945757) is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylbenzamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylbenzamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylbenzamide is COc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])cc3)C(=O)c3ccc(-c4ccccc4)cc3)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylbenzamide?
The InChIKey is UPHRGKDKWISEPE-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H20N4O4S/c1-36-24-15-16-25-26(17-24)37-28(30-25)31(29-18-19-7-13-23(14-8-19)32(34)35)27(33)22-11-9-21(10-12-22)20-5-3-2-4-6-20/h2-18H,1H3/b29-18+.
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylbenzamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylbenzamide has a molecular weight of 508.56 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylbenzamide is sourced from PubChem (CID 44945757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).