N-(6-ethyl-1,3-benzothiazol-2-yl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C18H15N3O5S — CID 24564323

IUPACN-(6-ethyl-1,3-benzothiazol-2-yl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCCc1ccc2nc(NC(=O)c3cc4c(cc3[N+](=O)[O-])OCCO4)sc2c1
InChIInChI=1S/C18H15N3O5S/c1-2-10-3-4-12-16(7-10)27-18(19-12)20-17(22)11-8-14-15(26-6-5-25-14)9-13(11)21(23)24/h3-4,7-9H,2,5-6H2,1H3,(H,19,20,22)
InChIKeyZSDKRUGGVBOURI-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.79
Rot. Bonds4

About N-(6-ethyl-1,3-benzothiazol-2-yl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-(6-ethyl-1,3-benzothiazol-2-yl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 24564323) has the molecular formula C18H15N3O5S and a molecular weight of 385.40 g/mol. Its IUPAC name is N-(6-ethyl-1,3-benzothiazol-2-yl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-(6-ethyl-1,3-benzothiazol-2-yl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID24564323
Molecular FormulaC18H15N3O5S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC NameN-(6-ethyl-1,3-benzothiazol-2-yl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCCc1ccc2nc(NC(=O)c3cc4c(cc3[N+](=O)[O-])OCCO4)sc2c1
InChIInChI=1S/C18H15N3O5S/c1-2-10-3-4-12-16(7-10)27-18(19-12)20-17(22)11-8-14-15(26-6-5-25-14)9-13(11)21(23)24/h3-4,7-9H,2,5-6H2,1H3,(H,19,20,22)
InChIKeyZSDKRUGGVBOURI-UHFFFAOYSA-N
XLogP3.79
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.79
H-Bond Donors ≤ 51
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-(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
N-(6-ethyl-1,3-benzothiazol-2-yl)-2,4,5-trimethoxybenzamide
CID 2452584
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 30261597
2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-morpholin-4-ylsulfonylbenzamide
CID 26243825
4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 3364584
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 24568677
N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 2410170
N-[3-(ethylcarbamoyl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17457023
4-(diethylsulfamoyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 8873954
3-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide
CID 108767769

Frequently Asked Questions

What is the IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 24564323) is N-(6-ethyl-1,3-benzothiazol-2-yl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-(6-ethyl-1,3-benzothiazol-2-yl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-(6-ethyl-1,3-benzothiazol-2-yl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CCc1ccc2nc(NC(=O)c3cc4c(cc3[N+](=O)[O-])OCCO4)sc2c1.
What is the InChIKey of N-(6-ethyl-1,3-benzothiazol-2-yl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is ZSDKRUGGVBOURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5S/c1-2-10-3-4-12-16(7-10)27-18(19-12)20-17(22)11-8-14-15(26-6-5-25-14)9-13(11)21(23)24/h3-4,7-9H,2,5-6H2,1H3,(H,19,20,22).
What are the key properties of N-(6-ethyl-1,3-benzothiazol-2-yl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-(6-ethyl-1,3-benzothiazol-2-yl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 385.40 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethyl-1,3-benzothiazol-2-yl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 24564323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).