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

C18H13NO5S — CID 87224616

IUPAC(5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccc(OCc3ccc4c(c3)OCO4)cc2)S1
InChIInChI=1S/C18H13NO5S/c20-17-16(25-18(21)19-17)8-11-1-4-13(5-2-11)22-9-12-3-6-14-15(7-12)24-10-23-14/h1-8H,9-10H2,(H,19,20,21)/b16-8+
InChIKeyVMGMHUAWUUMFEB-LZYBPNLTSA-N
MW355.37 g/mol
LogP3.32
Rot. Bonds4

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

(5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87224616) has the molecular formula C18H13NO5S and a molecular weight of 355.37 g/mol. Its IUPAC name is (5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID87224616
Molecular FormulaC18H13NO5S
Molecular Weight355.37 g/mol
Exact Mass355.05
IUPAC Name(5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccc(OCc3ccc4c(c3)OCO4)cc2)S1
InChIInChI=1S/C18H13NO5S/c20-17-16(25-18(21)19-17)8-11-1-4-13(5-2-11)22-9-12-3-6-14-15(7-12)24-10-23-14/h1-8H,9-10H2,(H,19,20,21)/b16-8+
InChIKeyVMGMHUAWUUMFEB-LZYBPNLTSA-N
XLogP3.32
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
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 (5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 87224616) is (5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C\c2ccc(OCc3ccc4c(c3)OCO4)cc2)S1.
What is the InChIKey of (5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is VMGMHUAWUUMFEB-LZYBPNLTSA-N. The full InChI is InChI=1S/C18H13NO5S/c20-17-16(25-18(21)19-17)8-11-1-4-13(5-2-11)22-9-12-3-6-14-15(7-12)24-10-23-14/h1-8H,9-10H2,(H,19,20,21)/b16-8+.
What are the key properties of (5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 355.37 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87224616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).