[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C18H13F3N2O4S — CID 2536454

IUPAC[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)NC(=O)CS2)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13F3N2O4S/c19-18(20,21)11-2-4-12(5-3-11)22-15(24)8-27-17(26)10-1-6-14-13(7-10)23-16(25)9-28-14/h1-7H,8-9H2,(H,22,24)(H,23,25)
InChIKeyULAPRAYGXGAXPK-UHFFFAOYSA-N
MW410.37 g/mol
LogP3.55
Rot. Bonds4

About [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 2536454) has the molecular formula C18H13F3N2O4S and a molecular weight of 410.37 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID2536454
Molecular FormulaC18H13F3N2O4S
Molecular Weight410.37 g/mol
Exact Mass410.05
IUPAC Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)NC(=O)CS2)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13F3N2O4S/c19-18(20,21)11-2-4-12(5-3-11)22-15(24)8-27-17(26)10-1-6-14-13(7-10)23-16(25)9-28-14/h1-7H,8-9H2,(H,22,24)(H,23,25)
InChIKeyULAPRAYGXGAXPK-UHFFFAOYSA-N
XLogP3.55
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-acetylanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506067
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292002
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506095
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506093
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8563145
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292162
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7239019
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16505925
[2-(2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292138
3-oxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-4H-1,4-benzothiazine-6-carboxamide
CID 26289464
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292145
[2-(3-methylbutylamino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292036

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 2536454) is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is O=C(COC(=O)c1ccc2c(c1)NC(=O)CS2)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is ULAPRAYGXGAXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O4S/c19-18(20,21)11-2-4-12(5-3-11)22-15(24)8-27-17(26)10-1-6-14-13(7-10)23-16(25)9-28-14/h1-7H,8-9H2,(H,22,24)(H,23,25).
What are the key properties of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 410.37 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 2536454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).