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

C18H21NO3S — CID 46836279

IUPAC(5Z)-5-[[4-(cyclohexylmethoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(/C=C2\SC(=O)NC2=O)ccc1OCC1CCCCC1
InChIInChI=1S/C18H21NO3S/c1-12-9-14(10-16-17(20)19-18(21)23-16)7-8-15(12)22-11-13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,19,20,21)/b16-10-
InChIKeySPCGWSLJNUVKFH-YBEGLDIGSA-N
MW331.44 g/mol
LogP4.28
Rot. Bonds4

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

(5Z)-5-[[4-(cyclohexylmethoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 46836279) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is (5Z)-5-[[4-(cyclohexylmethoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-(cyclohexylmethoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID46836279
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name(5Z)-5-[[4-(cyclohexylmethoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(/C=C2\SC(=O)NC2=O)ccc1OCC1CCCCC1
InChIInChI=1S/C18H21NO3S/c1-12-9-14(10-16-17(20)19-18(21)23-16)7-8-15(12)22-11-13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,19,20,21)/b16-10-
InChIKeySPCGWSLJNUVKFH-YBEGLDIGSA-N
XLogP4.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.28
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-[[4-(cyclohexylmethoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-(cyclohexylmethoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 46836279) is (5Z)-5-[[4-(cyclohexylmethoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-(cyclohexylmethoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-(cyclohexylmethoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1cc(/C=C2\SC(=O)NC2=O)ccc1OCC1CCCCC1.
What is the InChIKey of (5Z)-5-[[4-(cyclohexylmethoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is SPCGWSLJNUVKFH-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-12-9-14(10-16-17(20)19-18(21)23-16)7-8-15(12)22-11-13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,19,20,21)/b16-10-.
What are the key properties of (5Z)-5-[[4-(cyclohexylmethoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-(cyclohexylmethoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 331.44 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(cyclohexylmethoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46836279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).