5-[[4-[3-(3,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C19H15Cl2NO5S — CID 75003786

IUPAC5-[[4-[3-(3,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc(OCC(O)COc3ccc(Cl)c(Cl)c3)cc2)S1
InChIInChI=1S/C19H15Cl2NO5S/c20-15-6-5-14(8-16(15)21)27-10-12(23)9-26-13-3-1-11(2-4-13)7-17-18(24)22-19(25)28-17/h1-8,12,23H,9-10H2,(H,22,24,25)
InChIKeyKHHRJPJRTMSQDR-UHFFFAOYSA-N
MW440.30 g/mol
LogP4.14
Rot. Bonds7

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

5-[[4-[3-(3,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 75003786) has the molecular formula C19H15Cl2NO5S and a molecular weight of 440.30 g/mol. Its IUPAC name is 5-[[4-[3-(3,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[3-(3,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID75003786
Molecular FormulaC19H15Cl2NO5S
Molecular Weight440.30 g/mol
Exact Mass439.00
IUPAC Name5-[[4-[3-(3,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc(OCC(O)COc3ccc(Cl)c(Cl)c3)cc2)S1
InChIInChI=1S/C19H15Cl2NO5S/c20-15-6-5-14(8-16(15)21)27-10-12(23)9-26-13-3-1-11(2-4-13)7-17-18(24)22-19(25)28-17/h1-8,12,23H,9-10H2,(H,22,24,25)
InChIKeyKHHRJPJRTMSQDR-UHFFFAOYSA-N
XLogP4.14
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[4-[3-(3,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[3-(3,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 75003786) is 5-[[4-[3-(3,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[3-(3,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[3-(3,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccc(OCC(O)COc3ccc(Cl)c(Cl)c3)cc2)S1.
What is the InChIKey of 5-[[4-[3-(3,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is KHHRJPJRTMSQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2NO5S/c20-15-6-5-14(8-16(15)21)27-10-12(23)9-26-13-3-1-11(2-4-13)7-17-18(24)22-19(25)28-17/h1-8,12,23H,9-10H2,(H,22,24,25).
What are the key properties of 5-[[4-[3-(3,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[4-[3-(3,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 440.30 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-(3,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 75003786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).