2-[[7-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol

C14H19N5O6S — CID 4315543

IUPAC2-[[7-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
SMILESCCN(c1cc(NCCO)c([N+](=O)[O-])c2nonc12)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19N5O6S/c1-2-18(9-3-6-26(23,24)8-9)11-7-10(15-4-5-20)14(19(21)22)13-12(11)16-25-17-13/h7,9,15,20H,2-6,8H2,1H3
InChIKeyLFQQCMNKTNPVMX-UHFFFAOYSA-N
MW385.40 g/mol
LogP0.55
Rot. Bonds7

About 2-[[7-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol

2-[[7-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol (PubChem CID 4315543) has the molecular formula C14H19N5O6S and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-[[7-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[7-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
PubChem CID4315543
Molecular FormulaC14H19N5O6S
Molecular Weight385.40 g/mol
Exact Mass385.11
IUPAC Name2-[[7-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
SMILESCCN(c1cc(NCCO)c([N+](=O)[O-])c2nonc12)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19N5O6S/c1-2-18(9-3-6-26(23,24)8-9)11-7-10(15-4-5-20)14(19(21)22)13-12(11)16-25-17-13/h7,9,15,20H,2-6,8H2,1H3
InChIKeyLFQQCMNKTNPVMX-UHFFFAOYSA-N
XLogP0.55
TPSA151.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[7-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol with MolForge

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Related Compounds

2-[[7-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol
CID 3783466
2-[[7-(dibenzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3765436
2-[[7-[3-(4-methylpiperidin-1-yl)propylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 5211042
2-[[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile
CID 3829219
N-(1,1-dioxothiolan-3-yl)-2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-phenylacetamide
CID 24614716
2-[[7-[(5-bromo-2-pyridinyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3517782
ethyl 1-[5-(3-hydroxypropylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperidine-2-carboxylate
CID 3778997
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602776
5-N,7-N-dibenzyl-7-N-methyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 3757555
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methyl-6-N-propylpyrimidine-4,6-diamine
CID 112867221
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 25409026
6-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112857759

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol?
The IUPAC name of 2-[[7-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol (CID 4315543) is 2-[[7-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol.
What is the SMILES notation for 2-[[7-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol?
The canonical SMILES for 2-[[7-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol is CCN(c1cc(NCCO)c([N+](=O)[O-])c2nonc12)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[7-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol?
The InChIKey is LFQQCMNKTNPVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O6S/c1-2-18(9-3-6-26(23,24)8-9)11-7-10(15-4-5-20)14(19(21)22)13-12(11)16-25-17-13/h7,9,15,20H,2-6,8H2,1H3.
What are the key properties of 2-[[7-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol?
2-[[7-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol has a molecular weight of 385.40 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol is sourced from PubChem (CID 4315543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).