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

C18H14ClNO3S — CID 87224599

IUPAC(5E)-5-[[3-chloro-4-(1-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(Oc1ccc(/C=C2/SC(=O)NC2=O)cc1Cl)c1ccccc1
InChIInChI=1S/C18H14ClNO3S/c1-11(13-5-3-2-4-6-13)23-15-8-7-12(9-14(15)19)10-16-17(21)20-18(22)24-16/h2-11H,1H3,(H,20,21,22)/b16-10+
InChIKeyNIDFEZUUIUEQFN-MHWRWJLKSA-N
MW359.83 g/mol
LogP4.80
Rot. Bonds4

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

(5E)-5-[[3-chloro-4-(1-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87224599) has the molecular formula C18H14ClNO3S and a molecular weight of 359.83 g/mol. Its IUPAC name is (5E)-5-[[3-chloro-4-(1-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[3-chloro-4-(1-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID87224599
Molecular FormulaC18H14ClNO3S
Molecular Weight359.83 g/mol
Exact Mass359.04
IUPAC Name(5E)-5-[[3-chloro-4-(1-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(Oc1ccc(/C=C2/SC(=O)NC2=O)cc1Cl)c1ccccc1
InChIInChI=1S/C18H14ClNO3S/c1-11(13-5-3-2-4-6-13)23-15-8-7-12(9-14(15)19)10-16-17(21)20-18(22)24-16/h2-11H,1H3,(H,20,21,22)/b16-10+
InChIKeyNIDFEZUUIUEQFN-MHWRWJLKSA-N
XLogP4.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 54.80
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 (5E)-5-[[3-chloro-4-(1-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[3-chloro-4-(1-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 87224599) is (5E)-5-[[3-chloro-4-(1-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[3-chloro-4-(1-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[3-chloro-4-(1-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CC(Oc1ccc(/C=C2/SC(=O)NC2=O)cc1Cl)c1ccccc1.
What is the InChIKey of (5E)-5-[[3-chloro-4-(1-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is NIDFEZUUIUEQFN-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H14ClNO3S/c1-11(13-5-3-2-4-6-13)23-15-8-7-12(9-14(15)19)10-16-17(21)20-18(22)24-16/h2-11H,1H3,(H,20,21,22)/b16-10+.
What are the key properties of (5E)-5-[[3-chloro-4-(1-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[3-chloro-4-(1-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 359.83 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-chloro-4-(1-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87224599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).