5-[[3-chloro-4-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C19H22ClNO3S — CID 173036243

IUPAC5-[[3-chloro-4-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCC(Oc1ccc(C=C2SC(=O)NC2=O)cc1Cl)C1CCCCC1
InChIInChI=1S/C19H22ClNO3S/c1-2-15(13-6-4-3-5-7-13)24-16-9-8-12(10-14(16)20)11-17-18(22)21-19(23)25-17/h8-11,13,15H,2-7H2,1H3,(H,21,22,23)
InChIKeyAPKFDWASXIDXMB-UHFFFAOYSA-N
MW379.91 g/mol
LogP5.40
Rot. Bonds5

About 5-[[3-chloro-4-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[3-chloro-4-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 173036243) has the molecular formula C19H22ClNO3S and a molecular weight of 379.91 g/mol. Its IUPAC name is 5-[[3-chloro-4-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[3-chloro-4-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID173036243
Molecular FormulaC19H22ClNO3S
Molecular Weight379.91 g/mol
Exact Mass379.10
IUPAC Name5-[[3-chloro-4-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCC(Oc1ccc(C=C2SC(=O)NC2=O)cc1Cl)C1CCCCC1
InChIInChI=1S/C19H22ClNO3S/c1-2-15(13-6-4-3-5-7-13)24-16-9-8-12(10-14(16)20)11-17-18(22)21-19(23)25-17/h8-11,13,15H,2-7H2,1H3,(H,21,22,23)
InChIKeyAPKFDWASXIDXMB-UHFFFAOYSA-N
XLogP5.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.91
LogP ≤ 55.40
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 5-[[3-chloro-4-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[3-chloro-4-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 173036243) is 5-[[3-chloro-4-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[3-chloro-4-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[3-chloro-4-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCC(Oc1ccc(C=C2SC(=O)NC2=O)cc1Cl)C1CCCCC1.
What is the InChIKey of 5-[[3-chloro-4-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is APKFDWASXIDXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3S/c1-2-15(13-6-4-3-5-7-13)24-16-9-8-12(10-14(16)20)11-17-18(22)21-19(23)25-17/h8-11,13,15H,2-7H2,1H3,(H,21,22,23).
What are the key properties of 5-[[3-chloro-4-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[3-chloro-4-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 379.91 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-4-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 173036243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).