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

C19H15F3N2O4S — CID 16506132

IUPAC[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3N2O4S/c1-10(17(26)23-13-4-2-3-12(8-13)19(20,21)22)28-18(27)11-5-6-15-14(7-11)24-16(25)9-29-15/h2-8,10H,9H2,1H3,(H,23,26)(H,24,25)
InChIKeyCRRIBBDFGYACFI-UHFFFAOYSA-N
MW424.40 g/mol
LogP3.93
Rot. Bonds4

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

[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 16506132) has the molecular formula C19H15F3N2O4S and a molecular weight of 424.40 g/mol. Its IUPAC name is [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID16506132
Molecular FormulaC19H15F3N2O4S
Molecular Weight424.40 g/mol
Exact Mass424.07
IUPAC Name[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3N2O4S/c1-10(17(26)23-13-4-2-3-12(8-13)19(20,21)22)28-18(27)11-5-6-15-14(7-11)24-16(25)9-29-15/h2-8,10H,9H2,1H3,(H,23,26)(H,24,25)
InChIKeyCRRIBBDFGYACFI-UHFFFAOYSA-N
XLogP3.93
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 16506132) is [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is CC(OC(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is CRRIBBDFGYACFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O4S/c1-10(17(26)23-13-4-2-3-12(8-13)19(20,21)22)28-18(27)11-5-6-15-14(7-11)24-16(25)9-29-15/h2-8,10H,9H2,1H3,(H,23,26)(H,24,25).
What are the key properties of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 424.40 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 16506132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).