(5Z)-5-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromophenyl]methylidene]-1,3-thiazolidine-2,4-dione

C19H10BrF6NO3S — CID 45482833

IUPAC(5Z)-5-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromophenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2cc(Br)ccc2OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)S1
InChIInChI=1S/C19H10BrF6NO3S/c20-13-1-2-14(10(5-13)6-15-16(28)27-17(29)31-15)30-8-9-3-11(18(21,22)23)7-12(4-9)19(24,25)26/h1-7H,8H2,(H,27,28,29)/b15-6-
InChIKeyFZRDTEBLFOXQQJ-UUASQNMZSA-N
MW526.25 g/mol
LogP6.39
Rot. Bonds4

About (5Z)-5-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromophenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromophenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 45482833) has the molecular formula C19H10BrF6NO3S and a molecular weight of 526.25 g/mol. Its IUPAC name is (5Z)-5-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromophenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromophenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID45482833
Molecular FormulaC19H10BrF6NO3S
Molecular Weight526.25 g/mol
Exact Mass524.95
IUPAC Name(5Z)-5-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromophenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2cc(Br)ccc2OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)S1
InChIInChI=1S/C19H10BrF6NO3S/c20-13-1-2-14(10(5-13)6-15-16(28)27-17(29)31-15)30-8-9-3-11(18(21,22)23)7-12(4-9)19(24,25)26/h1-7H,8H2,(H,27,28,29)/b15-6-
InChIKeyFZRDTEBLFOXQQJ-UUASQNMZSA-N
XLogP6.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.25
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromophenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 45482833) is (5Z)-5-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromophenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromophenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2cc(Br)ccc2OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)S1.
What is the InChIKey of (5Z)-5-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is FZRDTEBLFOXQQJ-UUASQNMZSA-N. The full InChI is InChI=1S/C19H10BrF6NO3S/c20-13-1-2-14(10(5-13)6-15-16(28)27-17(29)31-15)30-8-9-3-11(18(21,22)23)7-12(4-9)19(24,25)26/h1-7H,8H2,(H,27,28,29)/b15-6-.
What are the key properties of (5Z)-5-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromophenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 526.25 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromophenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 45482833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).