N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitrobenzamide

C17H13N3O5S — CID 7153916

IUPACN-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitrobenzamide
SMILESCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C17H13N3O5S/c1-19-12-8-13-14(25-6-5-24-13)9-15(12)26-17(19)18-16(21)10-3-2-4-11(7-10)20(22)23/h2-4,7-9H,5-6H2,1H3/b18-17-
InChIKeySAUIJLZLRQOLJK-ZCXUNETKSA-N
MW371.37 g/mol
LogP2.66
Rot. Bonds2

About N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitrobenzamide

N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitrobenzamide (PubChem CID 7153916) has the molecular formula C17H13N3O5S and a molecular weight of 371.37 g/mol. Its IUPAC name is N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitrobenzamide
PubChem CID7153916
Molecular FormulaC17H13N3O5S
Molecular Weight371.37 g/mol
Exact Mass371.06
IUPAC NameN-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitrobenzamide
SMILESCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C17H13N3O5S/c1-19-12-8-13-14(25-6-5-24-13)9-15(12)26-17(19)18-16(21)10-3-2-4-11(7-10)20(22)23/h2-4,7-9H,5-6H2,1H3/b18-17-
InChIKeySAUIJLZLRQOLJK-ZCXUNETKSA-N
XLogP2.66
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3487574
N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 4183334
N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitro-4-piperidin-1-ylbenzamide
CID 43978974
4-acetyl-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 7153977
N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 42388269
3-[(4-chlorophenyl)sulfonylamino]-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 121043043
3,4-diethoxy-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 43978879
N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-phenoxybenzamide
CID 16850698
3-ethylsulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850741
4-[bis(2-methylpropyl)sulfamoyl]-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41235613
N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-methyl-3-nitrobenzamide
CID 43978932
4-nitro-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40697360

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitrobenzamide?
The IUPAC name of N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitrobenzamide (CID 7153916) is N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitrobenzamide.
What is the SMILES notation for N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitrobenzamide?
The canonical SMILES for N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitrobenzamide is Cn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cc3c(cc21)OCCO3.
What is the InChIKey of N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitrobenzamide?
The InChIKey is SAUIJLZLRQOLJK-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H13N3O5S/c1-19-12-8-13-14(25-6-5-24-13)9-15(12)26-17(19)18-16(21)10-3-2-4-11(7-10)20(22)23/h2-4,7-9H,5-6H2,1H3/b18-17-.
What are the key properties of N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitrobenzamide?
N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitrobenzamide has a molecular weight of 371.37 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitrobenzamide is sourced from PubChem (CID 7153916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).