2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]amino]ethanol

C18H16F3N3O5S — CID 177250862

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]amino]ethanol
SMILESCOc1ccc(OC(F)(F)F)cc1/C=N/N(CCO)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H16F3N3O5S/c1-28-15-7-6-13(29-18(19,20)21)10-12(15)11-22-24(8-9-25)17-14-4-2-3-5-16(14)30(26,27)23-17/h2-7,10-11,25H,8-9H2,1H3/b22-11+
InChIKeyFECINOFBIJYWJY-SSDVNMTOSA-N
MW443.40 g/mol
LogP2.37
Rot. Bonds6

About 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]amino]ethanol

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]amino]ethanol (PubChem CID 177250862) has the molecular formula C18H16F3N3O5S and a molecular weight of 443.40 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]amino]ethanol.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]amino]ethanol
PubChem CID177250862
Molecular FormulaC18H16F3N3O5S
Molecular Weight443.40 g/mol
Exact Mass443.08
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]amino]ethanol
SMILESCOc1ccc(OC(F)(F)F)cc1/C=N/N(CCO)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H16F3N3O5S/c1-28-15-7-6-13(29-18(19,20)21)10-12(15)11-22-24(8-9-25)17-14-4-2-3-5-16(14)30(26,27)23-17/h2-7,10-11,25H,8-9H2,1H3/b22-11+
InChIKeyFECINOFBIJYWJY-SSDVNMTOSA-N
XLogP2.37
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(2-methoxyphenyl)methylideneamino]amino]ethyl benzoate
CID 3686778
2-[[(5-bromofuran-2-yl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol
CID 3665039
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(5-iodofuran-2-yl)methylideneamino]amino]ethanol
CID 21229793
4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-ethylhydrazinylidene]methyl]-2-methoxyphenol
CID 137211792
3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(4-methoxyphenyl)methylideneamino]amino]-N,N-diethylpropanamide
CID 4619533
(NZ)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylidene]hydroxylamine
CID 26596685
2-methoxy-4-[(E)-[(5-methoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-(2-methoxyethyl)hydrazinylidene]methyl]phenol
CID 137211770
methyl 3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-4-hydroxybenzoate
CID 3324886
3-chloro-1,2-benzothiazole 1,1-dioxide;4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(3-methoxypropyl)hydrazinylidene]methyl]-2-methoxyphenol;2-methoxy-4-[(E)-(3-methoxypropylhydrazinylidene)methyl]phenol
CID 172952009
N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(pyridin-3-ylmethylideneamino)amino]propanamide
CID 5074616
1-methoxy-2-[(E)-2-phenylethenyl]-4-(trifluoromethoxy)benzene
CID 141369705
[2-[(Z)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 4-chlorobenzoate
CID 94849330

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]amino]ethanol?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]amino]ethanol (CID 177250862) is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]amino]ethanol.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]amino]ethanol?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]amino]ethanol is COc1ccc(OC(F)(F)F)cc1/C=N/N(CCO)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]amino]ethanol?
The InChIKey is FECINOFBIJYWJY-SSDVNMTOSA-N. The full InChI is InChI=1S/C18H16F3N3O5S/c1-28-15-7-6-13(29-18(19,20)21)10-12(15)11-22-24(8-9-25)17-14-4-2-3-5-16(14)30(26,27)23-17/h2-7,10-11,25H,8-9H2,1H3/b22-11+.
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]amino]ethanol?
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]amino]ethanol has a molecular weight of 443.40 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]amino]ethanol is sourced from PubChem (CID 177250862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).