N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide

C18H15N3O7S — CID 42146077

IUPACN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H15N3O7S/c1-25-12-5-9(11(21(23)24)7-13(12)26-2)17(22)20-18-19-10-6-14-15(8-16(10)29-18)28-4-3-27-14/h5-8H,3-4H2,1-2H3,(H,19,20,22)
InChIKeyUXXQGUXPBKFCRP-UHFFFAOYSA-N
MW417.40 g/mol
LogP3.25
Rot. Bonds5

About N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 42146077) has the molecular formula C18H15N3O7S and a molecular weight of 417.40 g/mol. Its IUPAC name is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide
PubChem CID42146077
Molecular FormulaC18H15N3O7S
Molecular Weight417.40 g/mol
Exact Mass417.06
IUPAC NameN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H15N3O7S/c1-25-12-5-9(11(21(23)24)7-13(12)26-2)17(22)20-18-19-10-6-14-15(8-16(10)29-18)28-4-3-27-14/h5-8H,3-4H2,1-2H3,(H,19,20,22)
InChIKeyUXXQGUXPBKFCRP-UHFFFAOYSA-N
XLogP3.25
TPSA122.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 53.25
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

4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 3364584
N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide
CID 90543648
N-(6-ethyl-1,3-benzothiazol-2-yl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 24564323
4-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide
CID 8928038
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide
CID 43989050
N-(6-acetamido-1,3-benzothiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55513732
4,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2-nitrobenzamide
CID 90601795
4-(difluoromethoxy)-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide
CID 24572776
2,5-dichloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide
CID 7202838
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3161344
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
CID 55368552
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-methoxy-3-methylbutanamide
CID 154839464

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide?
The IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide (CID 42146077) is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide?
The canonical SMILES for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide is COc1cc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide?
The InChIKey is UXXQGUXPBKFCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O7S/c1-25-12-5-9(11(21(23)24)7-13(12)26-2)17(22)20-18-19-10-6-14-15(8-16(10)29-18)28-4-3-27-14/h5-8H,3-4H2,1-2H3,(H,19,20,22).
What are the key properties of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide?
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 417.40 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 42146077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).