4-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol

C11H13N3O5S — CID 135634833

IUPAC4-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N/C2=N\CCCCO
InChIInChI=1S/C11H13N3O5S/c15-6-2-1-5-12-11-9-4-3-8(14(16)17)7-10(9)20(18,19)13-11/h3-4,7,15H,1-2,5-6H2,(H,12,13)
InChIKeyLXABIFREIMVFQB-UHFFFAOYSA-N
MW299.31 g/mol
LogP0.41
Rot. Bonds5

About 4-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol

4-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol (PubChem CID 135634833) has the molecular formula C11H13N3O5S and a molecular weight of 299.31 g/mol. Its IUPAC name is 4-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol.

Molecular Properties

Compound Name4-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol
PubChem CID135634833
Molecular FormulaC11H13N3O5S
Molecular Weight299.31 g/mol
Exact Mass299.06
IUPAC Name4-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N/C2=N\CCCCO
InChIInChI=1S/C11H13N3O5S/c15-6-2-1-5-12-11-9-4-3-8(14(16)17)7-10(9)20(18,19)13-11/h3-4,7,15H,1-2,5-6H2,(H,12,13)
InChIKeyLXABIFREIMVFQB-UHFFFAOYSA-N
XLogP0.41
TPSA121.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-butoxyethyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135634827
N-benzyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135401812
N-[3-(2,3-dimethoxypropoxy)propyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135403714
N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
CID 150387019
2-methyl-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-ol
CID 135439327
6-nitro-1,1-dioxo-N-[(2S)-1-phenylpropan-2-yl]-1,2-benzothiazol-3-imine
CID 135611278
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925606
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135535565
5-(2,4-dinitrophenyl)pentan-1-ol
CID 86720802
N'-(4-hydroxybutyl)-N-(4-nitrophenyl)methanimidamide
CID 14738220
2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid
CID 136966144
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluorophenyl)hexanamide
CID 137275630

Frequently Asked Questions

What is the IUPAC name of 4-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol?
The IUPAC name of 4-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol (CID 135634833) is 4-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol.
What is the SMILES notation for 4-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol?
The canonical SMILES for 4-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol is O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N/C2=N\CCCCO.
What is the InChIKey of 4-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol?
The InChIKey is LXABIFREIMVFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S/c15-6-2-1-5-12-11-9-4-3-8(14(16)17)7-10(9)20(18,19)13-11/h3-4,7,15H,1-2,5-6H2,(H,12,13).
What are the key properties of 4-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol?
4-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol has a molecular weight of 299.31 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol is sourced from PubChem (CID 135634833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).