(5Z)-5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C18H11ClF3NO4S — CID 25008854

IUPAC(5Z)-5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H11ClF3NO4S/c1-26-14-6-9(7-15-16(24)23-17(25)28-15)2-4-13(14)27-12-5-3-10(8-11(12)19)18(20,21)22/h2-8H,1H3,(H,23,24,25)/b15-7-
InChIKeyUSOPBKQVIILZGG-CHHVJCJISA-N
MW429.80 g/mol
LogP5.48
Rot. Bonds4

About (5Z)-5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 25008854) has the molecular formula C18H11ClF3NO4S and a molecular weight of 429.80 g/mol. Its IUPAC name is (5Z)-5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID25008854
Molecular FormulaC18H11ClF3NO4S
Molecular Weight429.80 g/mol
Exact Mass429.00
IUPAC Name(5Z)-5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H11ClF3NO4S/c1-26-14-6-9(7-15-16(24)23-17(25)28-15)2-4-13(14)27-12-5-3-10(8-11(12)19)18(20,21)22/h2-8H,1H3,(H,23,24,25)/b15-7-
InChIKeyUSOPBKQVIILZGG-CHHVJCJISA-N
XLogP5.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.80
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 25008854) is (5Z)-5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of (5Z)-5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is USOPBKQVIILZGG-CHHVJCJISA-N. The full InChI is InChI=1S/C18H11ClF3NO4S/c1-26-14-6-9(7-15-16(24)23-17(25)28-15)2-4-13(14)27-12-5-3-10(8-11(12)19)18(20,21)22/h2-8H,1H3,(H,23,24,25)/b15-7-.
What are the key properties of (5Z)-5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 429.80 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 25008854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).