(5Z)-5-[[2-bromo-5-(cyclohexylmethoxy)-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione

C18H20BrNO4S — CID 140896976

IUPAC(5Z)-5-[[2-bromo-5-(cyclohexylmethoxy)-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)S/C(=C\c2cc(OCC3CCCCC3)c(O)cc2Br)C1=O
InChIInChI=1S/C18H20BrNO4S/c1-20-17(22)16(25-18(20)23)8-12-7-15(14(21)9-13(12)19)24-10-11-5-3-2-4-6-11/h7-9,11,21H,2-6,10H2,1H3/b16-8-
InChIKeyIUQCJQMLFZELBR-PXNMLYILSA-N
MW426.33 g/mol
LogP4.78
Rot. Bonds4

About (5Z)-5-[[2-bromo-5-(cyclohexylmethoxy)-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-bromo-5-(cyclohexylmethoxy)-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (PubChem CID 140896976) has the molecular formula C18H20BrNO4S and a molecular weight of 426.33 g/mol. Its IUPAC name is (5Z)-5-[[2-bromo-5-(cyclohexylmethoxy)-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-bromo-5-(cyclohexylmethoxy)-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
PubChem CID140896976
Molecular FormulaC18H20BrNO4S
Molecular Weight426.33 g/mol
Exact Mass425.03
IUPAC Name(5Z)-5-[[2-bromo-5-(cyclohexylmethoxy)-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)S/C(=C\c2cc(OCC3CCCCC3)c(O)cc2Br)C1=O
InChIInChI=1S/C18H20BrNO4S/c1-20-17(22)16(25-18(20)23)8-12-7-15(14(21)9-13(12)19)24-10-11-5-3-2-4-6-11/h7-9,11,21H,2-6,10H2,1H3/b16-8-
InChIKeyIUQCJQMLFZELBR-PXNMLYILSA-N
XLogP4.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 54.78
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'}

Analyze (5Z)-5-[[2-bromo-5-(cyclohexylmethoxy)-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-bromo-5-(cyclohexylmethoxy)-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-bromo-5-(cyclohexylmethoxy)-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (CID 140896976) is (5Z)-5-[[2-bromo-5-(cyclohexylmethoxy)-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-bromo-5-(cyclohexylmethoxy)-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-bromo-5-(cyclohexylmethoxy)-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is CN1C(=O)S/C(=C\c2cc(OCC3CCCCC3)c(O)cc2Br)C1=O.
What is the InChIKey of (5Z)-5-[[2-bromo-5-(cyclohexylmethoxy)-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The InChIKey is IUQCJQMLFZELBR-PXNMLYILSA-N. The full InChI is InChI=1S/C18H20BrNO4S/c1-20-17(22)16(25-18(20)23)8-12-7-15(14(21)9-13(12)19)24-10-11-5-3-2-4-6-11/h7-9,11,21H,2-6,10H2,1H3/b16-8-.
What are the key properties of (5Z)-5-[[2-bromo-5-(cyclohexylmethoxy)-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-bromo-5-(cyclohexylmethoxy)-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione has a molecular weight of 426.33 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-bromo-5-(cyclohexylmethoxy)-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 140896976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).