1,1-dioxo-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1,2-benzothiazol-3-imine

C16H13F3N2O3S — CID 137268150

IUPAC1,1-dioxo-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1,2-benzothiazol-3-imine
SMILESO=S1(=O)N/C(=N\CCOc2ccccc2C(F)(F)F)c2ccccc21
InChIInChI=1S/C16H13F3N2O3S/c17-16(18,19)12-6-2-3-7-13(12)24-10-9-20-15-11-5-1-4-8-14(11)25(22,23)21-15/h1-8H,9-10H2,(H,20,21)
InChIKeyBPXWJVITRCBMTF-UHFFFAOYSA-N
MW370.35 g/mol
LogP2.82
Rot. Bonds4

About 1,1-dioxo-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1,2-benzothiazol-3-imine

1,1-dioxo-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1,2-benzothiazol-3-imine (PubChem CID 137268150) has the molecular formula C16H13F3N2O3S and a molecular weight of 370.35 g/mol. Its IUPAC name is 1,1-dioxo-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1,2-benzothiazol-3-imine.

Molecular Properties

Compound Name1,1-dioxo-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1,2-benzothiazol-3-imine
PubChem CID137268150
Molecular FormulaC16H13F3N2O3S
Molecular Weight370.35 g/mol
Exact Mass370.06
IUPAC Name1,1-dioxo-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1,2-benzothiazol-3-imine
SMILESO=S1(=O)N/C(=N\CCOc2ccccc2C(F)(F)F)c2ccccc21
InChIInChI=1S/C16H13F3N2O3S/c17-16(18,19)12-6-2-3-7-13(12)24-10-9-20-15-11-5-1-4-8-14(11)25(22,23)21-15/h1-8H,9-10H2,(H,20,21)
InChIKeyBPXWJVITRCBMTF-UHFFFAOYSA-N
XLogP2.82
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136886325
1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
CID 135452609
2-(2-fluorophenoxy)ethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925635
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 135569837
N-benzyl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135401644
N-[2-(benzenesulfonyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137262358
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3,5-dimethoxybenzoate
CID 135428340
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1,1-difluoropropan-2-ol
CID 136794774
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 135618471
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methoxyethyl)propanamide
CID 135569579
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 135995514
N-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135914900

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1,2-benzothiazol-3-imine?
The IUPAC name of 1,1-dioxo-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1,2-benzothiazol-3-imine (CID 137268150) is 1,1-dioxo-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1,2-benzothiazol-3-imine.
What is the SMILES notation for 1,1-dioxo-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1,2-benzothiazol-3-imine?
The canonical SMILES for 1,1-dioxo-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1,2-benzothiazol-3-imine is O=S1(=O)N/C(=N\CCOc2ccccc2C(F)(F)F)c2ccccc21.
What is the InChIKey of 1,1-dioxo-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1,2-benzothiazol-3-imine?
The InChIKey is BPXWJVITRCBMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3S/c17-16(18,19)12-6-2-3-7-13(12)24-10-9-20-15-11-5-1-4-8-14(11)25(22,23)21-15/h1-8H,9-10H2,(H,20,21).
What are the key properties of 1,1-dioxo-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1,2-benzothiazol-3-imine?
1,1-dioxo-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1,2-benzothiazol-3-imine has a molecular weight of 370.35 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1,2-benzothiazol-3-imine is sourced from PubChem (CID 137268150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).