N-[3-(4-methoxyphenyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine

C18H20N2O3S — CID 137263088

IUPACN-[3-(4-methoxyphenyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCOc1ccc(C(C)CC/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C18H20N2O3S/c1-13(14-7-9-15(23-2)10-8-14)11-12-19-18-16-5-3-4-6-17(16)24(21,22)20-18/h3-10,13H,11-12H2,1-2H3,(H,19,20)
InChIKeyVWOVTXFCILGUIM-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.93
Rot. Bonds5

About N-[3-(4-methoxyphenyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine

N-[3-(4-methoxyphenyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine (PubChem CID 137263088) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[3-(4-methoxyphenyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine.

Molecular Properties

Compound NameN-[3-(4-methoxyphenyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine
PubChem CID137263088
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC NameN-[3-(4-methoxyphenyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCOc1ccc(C(C)CC/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C18H20N2O3S/c1-13(14-7-9-15(23-2)10-8-14)11-12-19-18-16-5-3-4-6-17(16)24(21,22)20-18/h3-10,13H,11-12H2,1-2H3,(H,19,20)
InChIKeyVWOVTXFCILGUIM-UHFFFAOYSA-N
XLogP2.93
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
CID 135452609
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-methylpropanoate
CID 135404021
N-(4-butan-2-ylphenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135930572
N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136818972
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3,5-dimethoxybenzoate
CID 135428340
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]butanamide
CID 135798342
N-[(3-fluoro-5-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137276020
N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-2-methylpropanamide
CID 137258089
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135877171
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]propanamide
CID 136718557
N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-2-methylpropanehydrazide
CID 135926631
1,1-dioxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-1,2-benzothiazol-3-imine
CID 137266143

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methoxyphenyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The IUPAC name of N-[3-(4-methoxyphenyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine (CID 137263088) is N-[3-(4-methoxyphenyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine.
What is the SMILES notation for N-[3-(4-methoxyphenyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The canonical SMILES for N-[3-(4-methoxyphenyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine is COc1ccc(C(C)CC/N=C2\NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of N-[3-(4-methoxyphenyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The InChIKey is VWOVTXFCILGUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-13(14-7-9-15(23-2)10-8-14)11-12-19-18-16-5-3-4-6-17(16)24(21,22)20-18/h3-10,13H,11-12H2,1-2H3,(H,19,20).
What are the key properties of N-[3-(4-methoxyphenyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
N-[3-(4-methoxyphenyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine has a molecular weight of 344.44 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methoxyphenyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine is sourced from PubChem (CID 137263088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).