[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

C20H15F3N4O6S — CID 30545519

IUPAC[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
SMILESCc1c(C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])sc2nc3n(c(=O)c12)CCC3
InChIInChI=1S/C20H15F3N4O6S/c1-9-15-17(25-13-3-2-6-26(13)18(15)29)34-16(9)19(30)33-8-14(28)24-11-5-4-10(20(21,22)23)7-12(11)27(31)32/h4-5,7H,2-3,6,8H2,1H3,(H,24,28)
InChIKeyDPEHENNLDAJNPY-UHFFFAOYSA-N
MW496.42 g/mol
LogP3.44
Rot. Bonds5

About [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (PubChem CID 30545519) has the molecular formula C20H15F3N4O6S and a molecular weight of 496.42 g/mol. Its IUPAC name is [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.

Molecular Properties

Compound Name[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
PubChem CID30545519
Molecular FormulaC20H15F3N4O6S
Molecular Weight496.42 g/mol
Exact Mass496.07
IUPAC Name[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
SMILESCc1c(C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])sc2nc3n(c(=O)c12)CCC3
InChIInChI=1S/C20H15F3N4O6S/c1-9-15-17(25-13-3-2-6-26(13)18(15)29)34-16(9)19(30)33-8-14(28)24-11-5-4-10(20(21,22)23)7-12(11)27(31)32/h4-5,7H,2-3,6,8H2,1H3,(H,24,28)
InChIKeyDPEHENNLDAJNPY-UHFFFAOYSA-N
XLogP3.44
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The IUPAC name of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (CID 30545519) is [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.
What is the SMILES notation for [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The canonical SMILES for [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is Cc1c(C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])sc2nc3n(c(=O)c12)CCC3.
What is the InChIKey of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The InChIKey is DPEHENNLDAJNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O6S/c1-9-15-17(25-13-3-2-6-26(13)18(15)29)34-16(9)19(30)33-8-14(28)24-11-5-4-10(20(21,22)23)7-12(11)27(31)32/h4-5,7H,2-3,6,8H2,1H3,(H,24,28).
What are the key properties of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate has a molecular weight of 496.42 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is sourced from PubChem (CID 30545519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).