N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3,5-dinitrobenzamide

C18H14N4O7S — CID 42388269

IUPACN-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3,5-dinitrobenzamide
SMILESCCn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C18H14N4O7S/c1-2-20-13-8-14-15(29-4-3-28-14)9-16(13)30-18(20)19-17(23)10-5-11(21(24)25)7-12(6-10)22(26)27/h5-9H,2-4H2,1H3/b19-18-
InChIKeyMKEVEPXBMLOSPD-HNENSFHCSA-N
MW430.40 g/mol
LogP3.05
Rot. Bonds4

About N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3,5-dinitrobenzamide

N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3,5-dinitrobenzamide (PubChem CID 42388269) has the molecular formula C18H14N4O7S and a molecular weight of 430.40 g/mol. Its IUPAC name is N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3,5-dinitrobenzamide
PubChem CID42388269
Molecular FormulaC18H14N4O7S
Molecular Weight430.40 g/mol
Exact Mass430.06
IUPAC NameN-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3,5-dinitrobenzamide
SMILESCCn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C18H14N4O7S/c1-2-20-13-8-14-15(29-4-3-28-14)9-16(13)30-18(20)19-17(23)10-5-11(21(24)25)7-12(6-10)22(26)27/h5-9H,2-4H2,1H3/b19-18-
InChIKeyMKEVEPXBMLOSPD-HNENSFHCSA-N
XLogP3.05
TPSA139.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 53.05
H-Bond Donors ≤ 50
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

N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-methyl-3-nitrobenzamide
CID 43978932
N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitrobenzamide
CID 7153916
4-nitro-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40697360
N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)quinoxaline-6-carboxamide
CID 43978985
N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)cyclopropanecarboxamide
CID 7154098
N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)butanamide
CID 7154169
N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-2-methylquinoline-6-carboxamide
CID 7154246
2-bromo-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 42387985
4-nitro-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40508691
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3487574
N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide
CID 41126177
5-chloro-2-nitro-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41136332

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
The IUPAC name of N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3,5-dinitrobenzamide (CID 42388269) is N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
The canonical SMILES for N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3,5-dinitrobenzamide is CCn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2cc3c(cc21)OCCO3.
What is the InChIKey of N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
The InChIKey is MKEVEPXBMLOSPD-HNENSFHCSA-N. The full InChI is InChI=1S/C18H14N4O7S/c1-2-20-13-8-14-15(29-4-3-28-14)9-16(13)30-18(20)19-17(23)10-5-11(21(24)25)7-12(6-10)22(26)27/h5-9H,2-4H2,1H3/b19-18-.
What are the key properties of N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3,5-dinitrobenzamide has a molecular weight of 430.40 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3,5-dinitrobenzamide is sourced from PubChem (CID 42388269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).