3-benzyl-5-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazolidine-2,4-dione

C18H12F6N2O2S — CID 4735985

IUPAC3-benzyl-5-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C18H12F6N2O2S/c19-17(20,21)11-6-12(18(22,23)24)8-13(7-11)25-14-15(27)26(16(28)29-14)9-10-4-2-1-3-5-10/h1-8,14,25H,9H2
InChIKeyMHUVIJOHZSPNSF-UHFFFAOYSA-N
MW434.36 g/mol
LogP5.36
Rot. Bonds4

About 3-benzyl-5-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazolidine-2,4-dione

3-benzyl-5-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazolidine-2,4-dione (PubChem CID 4735985) has the molecular formula C18H12F6N2O2S and a molecular weight of 434.36 g/mol. Its IUPAC name is 3-benzyl-5-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-5-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazolidine-2,4-dione
PubChem CID4735985
Molecular FormulaC18H12F6N2O2S
Molecular Weight434.36 g/mol
Exact Mass434.05
IUPAC Name3-benzyl-5-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C18H12F6N2O2S/c19-17(20,21)11-6-12(18(22,23)24)8-13(7-11)25-14-15(27)26(16(28)29-14)9-10-4-2-1-3-5-10/h1-8,14,25H,9H2
InChIKeyMHUVIJOHZSPNSF-UHFFFAOYSA-N
XLogP5.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.36
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-benzyl-5-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazolidine-2,4-dione (CID 4735985) is 3-benzyl-5-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-benzyl-5-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-benzyl-5-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazolidine-2,4-dione is O=C1SC(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazolidine-2,4-dione?
The InChIKey is MHUVIJOHZSPNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N2O2S/c19-17(20,21)11-6-12(18(22,23)24)8-13(7-11)25-14-15(27)26(16(28)29-14)9-10-4-2-1-3-5-10/h1-8,14,25H,9H2.
What are the key properties of 3-benzyl-5-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazolidine-2,4-dione?
3-benzyl-5-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazolidine-2,4-dione has a molecular weight of 434.36 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4735985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).