[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3,4-dimethoxybenzoate

C18H13F3N2O5S — CID 2427692

IUPAC[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2nc3c(F)c(F)c(F)cc3s2)cc1OC
InChIInChI=1S/C18H13F3N2O5S/c1-26-10-4-3-8(5-11(10)27-2)17(25)28-7-13(24)22-18-23-16-12(29-18)6-9(19)14(20)15(16)21/h3-6H,7H2,1-2H3,(H,22,23,24)
InChIKeyVKDXJNAWTSKUIJ-UHFFFAOYSA-N
MW426.37 g/mol
LogP3.53
Rot. Bonds6

About [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3,4-dimethoxybenzoate

[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3,4-dimethoxybenzoate (PubChem CID 2427692) has the molecular formula C18H13F3N2O5S and a molecular weight of 426.37 g/mol. Its IUPAC name is [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3,4-dimethoxybenzoate
PubChem CID2427692
Molecular FormulaC18H13F3N2O5S
Molecular Weight426.37 g/mol
Exact Mass426.05
IUPAC Name[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2nc3c(F)c(F)c(F)cc3s2)cc1OC
InChIInChI=1S/C18H13F3N2O5S/c1-26-10-4-3-8(5-11(10)27-2)17(25)28-7-13(24)22-18-23-16-12(29-18)6-9(19)14(20)15(16)21/h3-6H,7H2,1-2H3,(H,22,23,24)
InChIKeyVKDXJNAWTSKUIJ-UHFFFAOYSA-N
XLogP3.53
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3,4-dimethoxybenzoate?
The IUPAC name of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3,4-dimethoxybenzoate (CID 2427692) is [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2nc3c(F)c(F)c(F)cc3s2)cc1OC.
What is the InChIKey of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3,4-dimethoxybenzoate?
The InChIKey is VKDXJNAWTSKUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O5S/c1-26-10-4-3-8(5-11(10)27-2)17(25)28-7-13(24)22-18-23-16-12(29-18)6-9(19)14(20)15(16)21/h3-6H,7H2,1-2H3,(H,22,23,24).
What are the key properties of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3,4-dimethoxybenzoate?
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3,4-dimethoxybenzoate has a molecular weight of 426.37 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 2427692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).