N-[3-(2,3-dimethoxypropoxy)propyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine

C15H21N3O7S — CID 135403714

IUPACN-[3-(2,3-dimethoxypropoxy)propyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCOCC(COCCC/N=C1\NS(=O)(=O)c2cc([N+](=O)[O-])ccc21)OC
InChIInChI=1S/C15H21N3O7S/c1-23-9-12(24-2)10-25-7-3-6-16-15-13-5-4-11(18(19)20)8-14(13)26(21,22)17-15/h4-5,8,12H,3,6-7,9-10H2,1-2H3,(H,16,17)
InChIKeyNZJILIKUHKBSAA-UHFFFAOYSA-N
MW387.41 g/mol
LogP0.70
Rot. Bonds10

About N-[3-(2,3-dimethoxypropoxy)propyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine

N-[3-(2,3-dimethoxypropoxy)propyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine (PubChem CID 135403714) has the molecular formula C15H21N3O7S and a molecular weight of 387.41 g/mol. Its IUPAC name is N-[3-(2,3-dimethoxypropoxy)propyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine.

Molecular Properties

Compound NameN-[3-(2,3-dimethoxypropoxy)propyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
PubChem CID135403714
Molecular FormulaC15H21N3O7S
Molecular Weight387.41 g/mol
Exact Mass387.11
IUPAC NameN-[3-(2,3-dimethoxypropoxy)propyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCOCC(COCCC/N=C1\NS(=O)(=O)c2cc([N+](=O)[O-])ccc21)OC
InChIInChI=1S/C15H21N3O7S/c1-23-9-12(24-2)10-25-7-3-6-16-15-13-5-4-11(18(19)20)8-14(13)26(21,22)17-15/h4-5,8,12H,3,6-7,9-10H2,1-2H3,(H,16,17)
InChIKeyNZJILIKUHKBSAA-UHFFFAOYSA-N
XLogP0.70
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
4-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol
CID 135634833
N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
CID 150387019
N-benzyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135401812
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
N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136886325
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925606
N-(2,3-dimethoxypropyl)-2-fluoro-4-nitroaniline
CID 113368856
1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106991054
N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl]-3-nitrobenzohydrazide
CID 135815843
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135535565

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-dimethoxypropoxy)propyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine?
The IUPAC name of N-[3-(2,3-dimethoxypropoxy)propyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine (CID 135403714) is N-[3-(2,3-dimethoxypropoxy)propyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine.
What is the SMILES notation for N-[3-(2,3-dimethoxypropoxy)propyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine?
The canonical SMILES for N-[3-(2,3-dimethoxypropoxy)propyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine is COCC(COCCC/N=C1\NS(=O)(=O)c2cc([N+](=O)[O-])ccc21)OC.
What is the InChIKey of N-[3-(2,3-dimethoxypropoxy)propyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine?
The InChIKey is NZJILIKUHKBSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O7S/c1-23-9-12(24-2)10-25-7-3-6-16-15-13-5-4-11(18(19)20)8-14(13)26(21,22)17-15/h4-5,8,12H,3,6-7,9-10H2,1-2H3,(H,16,17).
What are the key properties of N-[3-(2,3-dimethoxypropoxy)propyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine?
N-[3-(2,3-dimethoxypropoxy)propyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine has a molecular weight of 387.41 g/mol, XLogP of 0.70, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3-dimethoxypropoxy)propyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine is sourced from PubChem (CID 135403714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).