(5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[1-(4-fluorophenyl)ethylidene]-1,3-thiazolidine-2,4-dione

C18H10ClF4NO2S — CID 18840758

IUPAC(5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[1-(4-fluorophenyl)ethylidene]-1,3-thiazolidine-2,4-dione
SMILESC/C(=C1/SC(=O)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O)c1ccc(F)cc1
InChIInChI=1S/C18H10ClF4NO2S/c1-9(10-2-4-11(20)5-3-10)15-16(25)24(17(26)27-15)12-6-7-14(19)13(8-12)18(21,22)23/h2-8H,1H3/b15-9-
InChIKeyOWAVRKBVHSASNE-DHDCSXOGSA-N
MW415.80 g/mol
LogP6.13
Rot. Bonds2

About (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[1-(4-fluorophenyl)ethylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[1-(4-fluorophenyl)ethylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 18840758) has the molecular formula C18H10ClF4NO2S and a molecular weight of 415.80 g/mol. Its IUPAC name is (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[1-(4-fluorophenyl)ethylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[1-(4-fluorophenyl)ethylidene]-1,3-thiazolidine-2,4-dione
PubChem CID18840758
Molecular FormulaC18H10ClF4NO2S
Molecular Weight415.80 g/mol
Exact Mass415.01
IUPAC Name(5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[1-(4-fluorophenyl)ethylidene]-1,3-thiazolidine-2,4-dione
SMILESC/C(=C1/SC(=O)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O)c1ccc(F)cc1
InChIInChI=1S/C18H10ClF4NO2S/c1-9(10-2-4-11(20)5-3-10)15-16(25)24(17(26)27-15)12-6-7-14(19)13(8-12)18(21,22)23/h2-8H,1H3/b15-9-
InChIKeyOWAVRKBVHSASNE-DHDCSXOGSA-N
XLogP6.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.80
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[1-(4-fluorophenyl)ethylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[1-(4-fluorophenyl)ethylidene]-1,3-thiazolidine-2,4-dione (CID 18840758) is (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[1-(4-fluorophenyl)ethylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[1-(4-fluorophenyl)ethylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[1-(4-fluorophenyl)ethylidene]-1,3-thiazolidine-2,4-dione is C/C(=C1/SC(=O)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O)c1ccc(F)cc1.
What is the InChIKey of (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[1-(4-fluorophenyl)ethylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is OWAVRKBVHSASNE-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H10ClF4NO2S/c1-9(10-2-4-11(20)5-3-10)15-16(25)24(17(26)27-15)12-6-7-14(19)13(8-12)18(21,22)23/h2-8H,1H3/b15-9-.
What are the key properties of (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[1-(4-fluorophenyl)ethylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[1-(4-fluorophenyl)ethylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 415.80 g/mol, XLogP of 6.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[1-(4-fluorophenyl)ethylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18840758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).