(5Z)-5-[[3-bromo-4-(2-cyclohexylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C18H20BrNO3S — CID 46836537

IUPAC(5Z)-5-[[3-bromo-4-(2-cyclohexylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(OCCC3CCCCC3)c(Br)c2)S1
InChIInChI=1S/C18H20BrNO3S/c19-14-10-13(11-16-17(21)20-18(22)24-16)6-7-15(14)23-9-8-12-4-2-1-3-5-12/h6-7,10-12H,1-5,8-9H2,(H,20,21,22)/b16-11-
InChIKeyNNJXJDRXWLCJSS-WJDWOHSUSA-N
MW410.33 g/mol
LogP5.12
Rot. Bonds5

About (5Z)-5-[[3-bromo-4-(2-cyclohexylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3-bromo-4-(2-cyclohexylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 46836537) has the molecular formula C18H20BrNO3S and a molecular weight of 410.33 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-(2-cyclohexylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-bromo-4-(2-cyclohexylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID46836537
Molecular FormulaC18H20BrNO3S
Molecular Weight410.33 g/mol
Exact Mass409.03
IUPAC Name(5Z)-5-[[3-bromo-4-(2-cyclohexylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(OCCC3CCCCC3)c(Br)c2)S1
InChIInChI=1S/C18H20BrNO3S/c19-14-10-13(11-16-17(21)20-18(22)24-16)6-7-15(14)23-9-8-12-4-2-1-3-5-12/h6-7,10-12H,1-5,8-9H2,(H,20,21,22)/b16-11-
InChIKeyNNJXJDRXWLCJSS-WJDWOHSUSA-N
XLogP5.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.33
LogP ≤ 55.12
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-[[3-bromo-4-(2-cyclohexylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-bromo-4-(2-cyclohexylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 46836537) is (5Z)-5-[[3-bromo-4-(2-cyclohexylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-bromo-4-(2-cyclohexylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-bromo-4-(2-cyclohexylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccc(OCCC3CCCCC3)c(Br)c2)S1.
What is the InChIKey of (5Z)-5-[[3-bromo-4-(2-cyclohexylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is NNJXJDRXWLCJSS-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H20BrNO3S/c19-14-10-13(11-16-17(21)20-18(22)24-16)6-7-15(14)23-9-8-12-4-2-1-3-5-12/h6-7,10-12H,1-5,8-9H2,(H,20,21,22)/b16-11-.
What are the key properties of (5Z)-5-[[3-bromo-4-(2-cyclohexylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-bromo-4-(2-cyclohexylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 410.33 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-bromo-4-(2-cyclohexylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46836537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).