4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide

C16H12N4O7S — CID 3364584

IUPAC4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1cc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H12N4O7S/c1-26-12-6-9(11(20(24)25)7-13(12)27-2)15(21)18-16-17-10-4-3-8(19(22)23)5-14(10)28-16/h3-7H,1-2H3,(H,17,18,21)
InChIKeyAVAMKYZBZWNDTL-UHFFFAOYSA-N
MW404.36 g/mol
LogP3.38
Rot. Bonds6

About 4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide

4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 3364584) has the molecular formula C16H12N4O7S and a molecular weight of 404.36 g/mol. Its IUPAC name is 4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
PubChem CID3364584
Molecular FormulaC16H12N4O7S
Molecular Weight404.36 g/mol
Exact Mass404.04
IUPAC Name4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1cc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H12N4O7S/c1-26-12-6-9(11(20(24)25)7-13(12)27-2)15(21)18-16-17-10-4-3-8(19(22)23)5-14(10)28-16/h3-7H,1-2H3,(H,17,18,21)
InChIKeyAVAMKYZBZWNDTL-UHFFFAOYSA-N
XLogP3.38
TPSA146.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide
CID 8928038
N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-5-nitrobenzamide
CID 9046618
N-(6-acetamido-1,3-benzothiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55513732
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide
CID 42146077
4-(difluoromethoxy)-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide
CID 24572776
5-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-4-oxopyran-2-carboxamide
CID 27378245
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-5-nitrobenzamide
CID 55969851
2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 3827243
4,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2-nitrobenzamide
CID 90601795
N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide
CID 2337296
2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7329698
N-(6-nitro-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 4113143

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide (CID 3364584) is 4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide is COc1cc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is AVAMKYZBZWNDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O7S/c1-26-12-6-9(11(20(24)25)7-13(12)27-2)15(21)18-16-17-10-4-3-8(19(22)23)5-14(10)28-16/h3-7H,1-2H3,(H,17,18,21).
What are the key properties of 4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 404.36 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 3364584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).