[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate

C20H12F3N3O4S — CID 2511613

IUPAC[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate
SMILESO=C(COC(=O)c1cc2c(=O)n3ccccc3nc2s1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H12F3N3O4S/c21-20(22,23)11-4-3-5-12(8-11)24-16(27)10-30-19(29)14-9-13-17(31-14)25-15-6-1-2-7-26(15)18(13)28/h1-9H,10H2,(H,24,27)
InChIKeyCWXGMTWNPUMJDG-UHFFFAOYSA-N
MW447.39 g/mol
LogP3.72
Rot. Bonds4

About [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate (PubChem CID 2511613) has the molecular formula C20H12F3N3O4S and a molecular weight of 447.39 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate
PubChem CID2511613
Molecular FormulaC20H12F3N3O4S
Molecular Weight447.39 g/mol
Exact Mass447.05
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate
SMILESO=C(COC(=O)c1cc2c(=O)n3ccccc3nc2s1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H12F3N3O4S/c21-20(22,23)11-4-3-5-12(8-11)24-16(27)10-30-19(29)14-9-13-17(31-14)25-15-6-1-2-7-26(15)18(13)28/h1-9H,10H2,(H,24,27)
InChIKeyCWXGMTWNPUMJDG-UHFFFAOYSA-N
XLogP3.72
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate (CID 2511613) is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate is O=C(COC(=O)c1cc2c(=O)n3ccccc3nc2s1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate?
The InChIKey is CWXGMTWNPUMJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N3O4S/c21-20(22,23)11-4-3-5-12(8-11)24-16(27)10-30-19(29)14-9-13-17(31-14)25-15-6-1-2-7-26(15)18(13)28/h1-9H,10H2,(H,24,27).
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate?
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate has a molecular weight of 447.39 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate is sourced from PubChem (CID 2511613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).