N-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide

C20H13N5O6S2 — CID 44946037

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
SMILESCOc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])s3)C(=O)c3cccc([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C20H13N5O6S2/c1-31-14-5-7-16-17(10-14)33-20(22-16)23(21-11-15-6-8-18(32-15)25(29)30)19(26)12-3-2-4-13(9-12)24(27)28/h2-11H,1H3/b21-11+
InChIKeyBPQOPNILIDMWBU-SRZZPIQSSA-N
MW483.49 g/mol
LogP4.86
Rot. Bonds7

About N-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (PubChem CID 44946037) has the molecular formula C20H13N5O6S2 and a molecular weight of 483.49 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
PubChem CID44946037
Molecular FormulaC20H13N5O6S2
Molecular Weight483.49 g/mol
Exact Mass483.03
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
SMILESCOc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])s3)C(=O)c3cccc([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C20H13N5O6S2/c1-31-14-5-7-16-17(10-14)33-20(22-16)23(21-11-15-6-8-18(32-15)25(29)30)19(26)12-3-2-4-13(9-12)24(27)28/h2-11H,1H3/b21-11+
InChIKeyBPQOPNILIDMWBU-SRZZPIQSSA-N
XLogP4.86
TPSA141.07 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

4-(dimethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44946105
4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44946071
N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
CID 44945185
4-(dipropylsulfamoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44946055
N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44945829
4-[ethyl(phenyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44946121
4-[butyl(ethyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44946110
3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44945764
3,4,5-trimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44944832
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44945798
2,3-dimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44944907
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 44943643

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (CID 44946037) is N-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is COc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])s3)C(=O)c3cccc([N+](=O)[O-])c3)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The InChIKey is BPQOPNILIDMWBU-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H13N5O6S2/c1-31-14-5-7-16-17(10-14)33-20(22-16)23(21-11-15-6-8-18(32-15)25(29)30)19(26)12-3-2-4-13(9-12)24(27)28/h2-11H,1H3/b21-11+.
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide has a molecular weight of 483.49 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 44946037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).