(5Z)-5-[7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydrochromen-4-ylidene]-1,3-thiazolidine-2,4-dione

C19H11ClF3NO4S — CID 164675580

IUPAC(5Z)-5-[7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydrochromen-4-ylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C2\CCOc3cc(Oc4ccc(C(F)(F)F)cc4Cl)ccc32)S1
InChIInChI=1S/C19H11ClF3NO4S/c20-13-7-9(19(21,22)23)1-4-14(13)28-10-2-3-11-12(5-6-27-15(11)8-10)16-17(25)24-18(26)29-16/h1-4,7-8H,5-6H2,(H,24,25,26)/b16-12-
InChIKeyXCBWKPWIZBYKFZ-VBKFSLOCSA-N
MW441.81 g/mol
LogP5.63
Rot. Bonds2

About (5Z)-5-[7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydrochromen-4-ylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydrochromen-4-ylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 164675580) has the molecular formula C19H11ClF3NO4S and a molecular weight of 441.81 g/mol. Its IUPAC name is (5Z)-5-[7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydrochromen-4-ylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydrochromen-4-ylidene]-1,3-thiazolidine-2,4-dione
PubChem CID164675580
Molecular FormulaC19H11ClF3NO4S
Molecular Weight441.81 g/mol
Exact Mass441.00
IUPAC Name(5Z)-5-[7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydrochromen-4-ylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C2\CCOc3cc(Oc4ccc(C(F)(F)F)cc4Cl)ccc32)S1
InChIInChI=1S/C19H11ClF3NO4S/c20-13-7-9(19(21,22)23)1-4-14(13)28-10-2-3-11-12(5-6-27-15(11)8-10)16-17(25)24-18(26)29-16/h1-4,7-8H,5-6H2,(H,24,25,26)/b16-12-
InChIKeyXCBWKPWIZBYKFZ-VBKFSLOCSA-N
XLogP5.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.81
LogP ≤ 55.63
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-[7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydrochromen-4-ylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydrochromen-4-ylidene]-1,3-thiazolidine-2,4-dione (CID 164675580) is (5Z)-5-[7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydrochromen-4-ylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydrochromen-4-ylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydrochromen-4-ylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C2\CCOc3cc(Oc4ccc(C(F)(F)F)cc4Cl)ccc32)S1.
What is the InChIKey of (5Z)-5-[7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydrochromen-4-ylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is XCBWKPWIZBYKFZ-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H11ClF3NO4S/c20-13-7-9(19(21,22)23)1-4-14(13)28-10-2-3-11-12(5-6-27-15(11)8-10)16-17(25)24-18(26)29-16/h1-4,7-8H,5-6H2,(H,24,25,26)/b16-12-.
What are the key properties of (5Z)-5-[7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydrochromen-4-ylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydrochromen-4-ylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 441.81 g/mol, XLogP of 5.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[7-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydrochromen-4-ylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 164675580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).