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

C20H24ClNO3S — CID 46836204

IUPAC(5Z)-5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(OCCCCC3CCCCC3)c(Cl)c2)S1
InChIInChI=1S/C20H24ClNO3S/c21-16-12-15(13-18-19(23)22-20(24)26-18)9-10-17(16)25-11-5-4-8-14-6-2-1-3-7-14/h9-10,12-14H,1-8,11H2,(H,22,23,24)/b18-13-
InChIKeyFOMMVNKPYNXPFW-AQTBWJFISA-N
MW393.94 g/mol
LogP5.79
Rot. Bonds7

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

(5Z)-5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 46836204) has the molecular formula C20H24ClNO3S and a molecular weight of 393.94 g/mol. Its IUPAC name is (5Z)-5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID46836204
Molecular FormulaC20H24ClNO3S
Molecular Weight393.94 g/mol
Exact Mass393.12
IUPAC Name(5Z)-5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(OCCCCC3CCCCC3)c(Cl)c2)S1
InChIInChI=1S/C20H24ClNO3S/c21-16-12-15(13-18-19(23)22-20(24)26-18)9-10-17(16)25-11-5-4-8-14-6-2-1-3-7-14/h9-10,12-14H,1-8,11H2,(H,22,23,24)/b18-13-
InChIKeyFOMMVNKPYNXPFW-AQTBWJFISA-N
XLogP5.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.94
LogP ≤ 55.79
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-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 46836204) is (5Z)-5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccc(OCCCCC3CCCCC3)c(Cl)c2)S1.
What is the InChIKey of (5Z)-5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is FOMMVNKPYNXPFW-AQTBWJFISA-N. The full InChI is InChI=1S/C20H24ClNO3S/c21-16-12-15(13-18-19(23)22-20(24)26-18)9-10-17(16)25-11-5-4-8-14-6-2-1-3-7-14/h9-10,12-14H,1-8,11H2,(H,22,23,24)/b18-13-.
What are the key properties of (5Z)-5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 393.94 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46836204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).