(5Z)-5-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

C23H22N4O4S — CID 89494105

IUPAC(5Z)-5-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc3ncn(-c4cccc(OCCN5CCOCC5)c4)c3c2)S1
InChIInChI=1S/C23H22N4O4S/c28-22-21(32-23(29)25-22)13-16-4-5-19-20(12-16)27(15-24-19)17-2-1-3-18(14-17)31-11-8-26-6-9-30-10-7-26/h1-5,12-15H,6-11H2,(H,25,28,29)/b21-13-
InChIKeyOVUJORMXDXEPAV-BKUYFWCQSA-N
MW450.52 g/mol
LogP3.06
Rot. Bonds6

About (5Z)-5-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 89494105) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is (5Z)-5-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID89494105
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name(5Z)-5-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc3ncn(-c4cccc(OCCN5CCOCC5)c4)c3c2)S1
InChIInChI=1S/C23H22N4O4S/c28-22-21(32-23(29)25-22)13-16-4-5-19-20(12-16)27(15-24-19)17-2-1-3-18(14-17)31-11-8-26-6-9-30-10-7-26/h1-5,12-15H,6-11H2,(H,25,28,29)/b21-13-
InChIKeyOVUJORMXDXEPAV-BKUYFWCQSA-N
XLogP3.06
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (5Z)-5-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 89494105) is (5Z)-5-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccc3ncn(-c4cccc(OCCN5CCOCC5)c4)c3c2)S1.
What is the InChIKey of (5Z)-5-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is OVUJORMXDXEPAV-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H22N4O4S/c28-22-21(32-23(29)25-22)13-16-4-5-19-20(12-16)27(15-24-19)17-2-1-3-18(14-17)31-11-8-26-6-9-30-10-7-26/h1-5,12-15H,6-11H2,(H,25,28,29)/b21-13-.
What are the key properties of (5Z)-5-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 450.52 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 89494105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).