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

C21H18F3N3O6S2 — CID 23966304

IUPAC[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2nc3c(F)c(F)c(F)cc3s2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H18F3N3O6S2/c1-11-2-3-12(8-15(11)35(30,31)27-4-6-32-7-5-27)20(29)33-10-16(28)25-21-26-19-14(34-21)9-13(22)17(23)18(19)24/h2-3,8-9H,4-7,10H2,1H3,(H,25,26,28)
InChIKeyYHBLTOPFHRCXQY-UHFFFAOYSA-N
MW529.52 g/mol
LogP2.84
Rot. Bonds6

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

[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 23966304) has the molecular formula C21H18F3N3O6S2 and a molecular weight of 529.52 g/mol. Its IUPAC name is [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
PubChem CID23966304
Molecular FormulaC21H18F3N3O6S2
Molecular Weight529.52 g/mol
Exact Mass529.06
IUPAC Name[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2nc3c(F)c(F)c(F)cc3s2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H18F3N3O6S2/c1-11-2-3-12(8-15(11)35(30,31)27-4-6-32-7-5-27)20(29)33-10-16(28)25-21-26-19-14(34-21)9-13(22)17(23)18(19)24/h2-3,8-9H,4-7,10H2,1H3,(H,25,26,28)
InChIKeyYHBLTOPFHRCXQY-UHFFFAOYSA-N
XLogP2.84
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 23828636
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 55316003
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 23769072
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 23851830
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] naphthalene-2-carboxylate
CID 23908095
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2111334
(2-methoxy-2-oxoethyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16568664
1-O-methyl 4-O-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 41447276
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2464166
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521443
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 4-phenylbenzoate
CID 23761304
(2-anilino-2-oxoethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 55313339

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (CID 23966304) is [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2nc3c(F)c(F)c(F)cc3s2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is YHBLTOPFHRCXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O6S2/c1-11-2-3-12(8-15(11)35(30,31)27-4-6-32-7-5-27)20(29)33-10-16(28)25-21-26-19-14(34-21)9-13(22)17(23)18(19)24/h2-3,8-9H,4-7,10H2,1H3,(H,25,26,28).
What are the key properties of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 529.52 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 23966304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).