N-[(3-fluoro-5-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine

C15H13FN2O3S — CID 137276020

IUPACN-[(3-fluoro-5-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCOc1cc(F)cc(C/N=C2\NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C15H13FN2O3S/c1-21-12-7-10(6-11(16)8-12)9-17-15-13-4-2-3-5-14(13)22(19,20)18-15/h2-8H,9H2,1H3,(H,17,18)
InChIKeyMUVZVRRPQXOVEI-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.07
Rot. Bonds3

About N-[(3-fluoro-5-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine

N-[(3-fluoro-5-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine (PubChem CID 137276020) has the molecular formula C15H13FN2O3S and a molecular weight of 320.35 g/mol. Its IUPAC name is N-[(3-fluoro-5-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine.

Molecular Properties

Compound NameN-[(3-fluoro-5-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine
PubChem CID137276020
Molecular FormulaC15H13FN2O3S
Molecular Weight320.35 g/mol
Exact Mass320.06
IUPAC NameN-[(3-fluoro-5-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCOc1cc(F)cc(C/N=C2\NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C15H13FN2O3S/c1-21-12-7-10(6-11(16)8-12)9-17-15-13-4-2-3-5-14(13)22(19,20)18-15/h2-8H,9H2,1H3,(H,17,18)
InChIKeyMUVZVRRPQXOVEI-UHFFFAOYSA-N
XLogP2.07
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.07
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

N-benzyl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135401644
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-[(3-methoxyphenyl)methyl]butanamide
CID 135623909
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766380
1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
CID 135452609
N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]-3-methoxybenzamide
CID 135858537
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1,1-difluoropropan-2-ol
CID 136794774
1,1-dioxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-1,2-benzothiazol-3-imine
CID 137266143
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-[2-(4-fluorophenyl)acetyl]propanehydrazide
CID 135673913
N-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136897960
N-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135914900
8-methoxy-6H-benzo[c][1,2]benzothiazine 5,5-dioxide
CID 54131272

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-5-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The IUPAC name of N-[(3-fluoro-5-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine (CID 137276020) is N-[(3-fluoro-5-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine.
What is the SMILES notation for N-[(3-fluoro-5-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The canonical SMILES for N-[(3-fluoro-5-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine is COc1cc(F)cc(C/N=C2\NS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of N-[(3-fluoro-5-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The InChIKey is MUVZVRRPQXOVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O3S/c1-21-12-7-10(6-11(16)8-12)9-17-15-13-4-2-3-5-14(13)22(19,20)18-15/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of N-[(3-fluoro-5-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
N-[(3-fluoro-5-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine has a molecular weight of 320.35 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-5-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine is sourced from PubChem (CID 137276020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).