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

C18H14ClNO3S — CID 46233569

IUPAC(5Z)-5-[[4-[[4-(chloromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(OCc3ccc(CCl)cc3)cc2)S1
InChIInChI=1S/C18H14ClNO3S/c19-10-13-1-3-14(4-2-13)11-23-15-7-5-12(6-8-15)9-16-17(21)20-18(22)24-16/h1-9H,10-11H2,(H,20,21,22)/b16-9-
InChIKeyVRGDAOVHIVTSOT-SXGWCWSVSA-N
MW359.83 g/mol
LogP4.33
Rot. Bonds5

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

(5Z)-5-[[4-[[4-(chloromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 46233569) has the molecular formula C18H14ClNO3S and a molecular weight of 359.83 g/mol. Its IUPAC name is (5Z)-5-[[4-[[4-(chloromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[[4-(chloromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID46233569
Molecular FormulaC18H14ClNO3S
Molecular Weight359.83 g/mol
Exact Mass359.04
IUPAC Name(5Z)-5-[[4-[[4-(chloromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(OCc3ccc(CCl)cc3)cc2)S1
InChIInChI=1S/C18H14ClNO3S/c19-10-13-1-3-14(4-2-13)11-23-15-7-5-12(6-8-15)9-16-17(21)20-18(22)24-16/h1-9H,10-11H2,(H,20,21,22)/b16-9-
InChIKeyVRGDAOVHIVTSOT-SXGWCWSVSA-N
XLogP4.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(chloromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[[4-(chloromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 46233569) is (5Z)-5-[[4-[[4-(chloromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[[4-(chloromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[[4-(chloromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccc(OCc3ccc(CCl)cc3)cc2)S1.
What is the InChIKey of (5Z)-5-[[4-[[4-(chloromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is VRGDAOVHIVTSOT-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H14ClNO3S/c19-10-13-1-3-14(4-2-13)11-23-15-7-5-12(6-8-15)9-16-17(21)20-18(22)24-16/h1-9H,10-11H2,(H,20,21,22)/b16-9-.
What are the key properties of (5Z)-5-[[4-[[4-(chloromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[[4-(chloromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 359.83 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[[4-(chloromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46233569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).