3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide

C24H20N4O6S — CID 44945764

IUPAC3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
SMILESCOc1cc(OC)cc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])cc2)c2nc3ccc(OC)cc3s2)c1
InChIInChI=1S/C24H20N4O6S/c1-32-18-8-9-21-22(13-18)35-24(26-21)27(25-14-15-4-6-17(7-5-15)28(30)31)23(29)16-10-19(33-2)12-20(11-16)34-3/h4-14H,1-3H3/b25-14+
InChIKeyNLNPMKYIHHXLHC-AFUMVMLFSA-N
MW492.51 g/mol
LogP4.91
Rot. Bonds8

About 3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide

3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (PubChem CID 44945764) has the molecular formula C24H20N4O6S and a molecular weight of 492.51 g/mol. Its IUPAC name is 3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
PubChem CID44945764
Molecular FormulaC24H20N4O6S
Molecular Weight492.51 g/mol
Exact Mass492.11
IUPAC Name3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
SMILESCOc1cc(OC)cc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])cc2)c2nc3ccc(OC)cc3s2)c1
InChIInChI=1S/C24H20N4O6S/c1-32-18-8-9-21-22(13-18)35-24(26-21)27(25-14-15-4-6-17(7-5-15)28(30)31)23(29)16-10-19(33-2)12-20(11-16)34-3/h4-14H,1-3H3/b25-14+
InChIKeyNLNPMKYIHHXLHC-AFUMVMLFSA-N
XLogP4.91
TPSA116.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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)-3,5-dinitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44945829
N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
CID 44945185
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylbenzamide
CID 44945757
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
N-[(E)-(4-fluorophenyl)methylideneamino]-3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945856
(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-nitrophenyl)prop-2-enamide
CID 44945985
3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 44946142
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44945798
4-(dipropylsulfamoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44945772
(E)-N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 44945248
N-(6-methyl-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944532

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (CID 44945764) is 3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is COc1cc(OC)cc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])cc2)c2nc3ccc(OC)cc3s2)c1.
What is the InChIKey of 3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
The InChIKey is NLNPMKYIHHXLHC-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H20N4O6S/c1-32-18-8-9-21-22(13-18)35-24(26-21)27(25-14-15-4-6-17(7-5-15)28(30)31)23(29)16-10-19(33-2)12-20(11-16)34-3/h4-14H,1-3H3/b25-14+.
What are the key properties of 3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide has a molecular weight of 492.51 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 44945764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).