(5Z)-5-[[4-(4-cyclohexylbutoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C21H27NO3S — CID 46836335

IUPAC(5Z)-5-[[4-(4-cyclohexylbutoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(/C=C2\SC(=O)NC2=O)ccc1OCCCCC1CCCCC1
InChIInChI=1S/C21H27NO3S/c1-15-13-17(14-19-20(23)22-21(24)26-19)10-11-18(15)25-12-6-5-9-16-7-3-2-4-8-16/h10-11,13-14,16H,2-9,12H2,1H3,(H,22,23,24)/b19-14-
InChIKeyZKWDVBASPHIGDE-RGEXLXHISA-N
MW373.52 g/mol
LogP5.45
Rot. Bonds7

About (5Z)-5-[[4-(4-cyclohexylbutoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-(4-cyclohexylbutoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 46836335) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is (5Z)-5-[[4-(4-cyclohexylbutoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-(4-cyclohexylbutoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID46836335
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name(5Z)-5-[[4-(4-cyclohexylbutoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(/C=C2\SC(=O)NC2=O)ccc1OCCCCC1CCCCC1
InChIInChI=1S/C21H27NO3S/c1-15-13-17(14-19-20(23)22-21(24)26-19)10-11-18(15)25-12-6-5-9-16-7-3-2-4-8-16/h10-11,13-14,16H,2-9,12H2,1H3,(H,22,23,24)/b19-14-
InChIKeyZKWDVBASPHIGDE-RGEXLXHISA-N
XLogP5.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.52
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-cyclohexylbutoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-(4-cyclohexylbutoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 46836335) is (5Z)-5-[[4-(4-cyclohexylbutoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-(4-cyclohexylbutoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-(4-cyclohexylbutoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1cc(/C=C2\SC(=O)NC2=O)ccc1OCCCCC1CCCCC1.
What is the InChIKey of (5Z)-5-[[4-(4-cyclohexylbutoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZKWDVBASPHIGDE-RGEXLXHISA-N. The full InChI is InChI=1S/C21H27NO3S/c1-15-13-17(14-19-20(23)22-21(24)26-19)10-11-18(15)25-12-6-5-9-16-7-3-2-4-8-16/h10-11,13-14,16H,2-9,12H2,1H3,(H,22,23,24)/b19-14-.
What are the key properties of (5Z)-5-[[4-(4-cyclohexylbutoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-(4-cyclohexylbutoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 373.52 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(4-cyclohexylbutoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46836335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).