(5E)-5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C22H21N3O4S — CID 20617408

IUPAC(5E)-5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(CCCCOc1ccc(/C=C2/SC(=O)NC2=O)cc1)c1nc2ccccc2o1
InChIInChI=1S/C22H21N3O4S/c1-25(21-23-17-6-2-3-7-18(17)29-21)12-4-5-13-28-16-10-8-15(9-11-16)14-19-20(26)24-22(27)30-19/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,24,26,27)/b19-14+
InChIKeyJAOURTOEKIOJCW-XMHGGMMESA-N
MW423.49 g/mol
LogP4.45
Rot. Bonds8

About (5E)-5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 20617408) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is (5E)-5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID20617408
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name(5E)-5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(CCCCOc1ccc(/C=C2/SC(=O)NC2=O)cc1)c1nc2ccccc2o1
InChIInChI=1S/C22H21N3O4S/c1-25(21-23-17-6-2-3-7-18(17)29-21)12-4-5-13-28-16-10-8-15(9-11-16)14-19-20(26)24-22(27)30-19/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,24,26,27)/b19-14+
InChIKeyJAOURTOEKIOJCW-XMHGGMMESA-N
XLogP4.45
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[4-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)-methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 10022234
5-[[4-[5-[4-[5-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pentoxy]phenoxy]pentoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 142633467
(5Z)-5-[[4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836336
2-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 54253248
5-[[4-[2-[pyridin-2-yl(trideuteriomethyl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 57369192
5-[[4-[2-[methyl(pyrimidin-4-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 74068224
(5Z)-5-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 163891673
5-[[4-[2-(3-methyl-4-oxoquinazolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 54052043
5-[[4-(2-phenoxazin-10-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 54414745
1-[2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl]-1-methyl-3-phenylurea
CID 10408500
(5Z)-5-[[4-[2-[[4-(4-methoxyphenoxy)-2-pyridinyl]-methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 10288785
5-[[4-[[(2S)-1-quinolin-2-ylaziridin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 173307406

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 20617408) is (5E)-5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CN(CCCCOc1ccc(/C=C2/SC(=O)NC2=O)cc1)c1nc2ccccc2o1.
What is the InChIKey of (5E)-5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is JAOURTOEKIOJCW-XMHGGMMESA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-25(21-23-17-6-2-3-7-18(17)29-21)12-4-5-13-28-16-10-8-15(9-11-16)14-19-20(26)24-22(27)30-19/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,24,26,27)/b19-14+.
What are the key properties of (5E)-5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 423.49 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 20617408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).