5-[[4-[2-[methyl(pyrimidin-4-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C17H16N4O3S — CID 74068224

IUPAC5-[[4-[2-[methyl(pyrimidin-4-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(CCOc1ccc(C=C2SC(=O)NC2=O)cc1)c1ccncn1
InChIInChI=1S/C17H16N4O3S/c1-21(15-6-7-18-11-19-15)8-9-24-13-4-2-12(3-5-13)10-14-16(22)20-17(23)25-14/h2-7,10-11H,8-9H2,1H3,(H,20,22,23)
InChIKeyNCGFVSLWFCQPJK-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.32
Rot. Bonds6

About 5-[[4-[2-[methyl(pyrimidin-4-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[4-[2-[methyl(pyrimidin-4-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 74068224) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 5-[[4-[2-[methyl(pyrimidin-4-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-[methyl(pyrimidin-4-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID74068224
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name5-[[4-[2-[methyl(pyrimidin-4-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(CCOc1ccc(C=C2SC(=O)NC2=O)cc1)c1ccncn1
InChIInChI=1S/C17H16N4O3S/c1-21(15-6-7-18-11-19-15)8-9-24-13-4-2-12(3-5-13)10-14-16(22)20-17(23)25-14/h2-7,10-11H,8-9H2,1H3,(H,20,22,23)
InChIKeyNCGFVSLWFCQPJK-UHFFFAOYSA-N
XLogP2.32
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[[4-[2-[[6-(4-ethoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 10311204
5-[[4-[2-[pyridin-2-yl(trideuteriomethyl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 57369192
(5Z)-5-[[4-[2-[[4-(4-methoxyphenoxy)-2-pyridinyl]-methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 10288785
(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
5-[[4-[2-[methyl-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87240684
5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-ium-2,4-dione
CID 163606389
(5E)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 1397819
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-[methyl(pyridin-2-yl)amino]ethoxy]phenyl](114C)methylidene]-1,3-thiazolidine-2,4-dione
CID 15186150
(5E)-5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 20617408
(5Z)-5-[[4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836336

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[methyl(pyrimidin-4-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-[methyl(pyrimidin-4-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 74068224) is 5-[[4-[2-[methyl(pyrimidin-4-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-[methyl(pyrimidin-4-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-[methyl(pyrimidin-4-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CN(CCOc1ccc(C=C2SC(=O)NC2=O)cc1)c1ccncn1.
What is the InChIKey of 5-[[4-[2-[methyl(pyrimidin-4-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is NCGFVSLWFCQPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-21(15-6-7-18-11-19-15)8-9-24-13-4-2-12(3-5-13)10-14-16(22)20-17(23)25-14/h2-7,10-11H,8-9H2,1H3,(H,20,22,23).
What are the key properties of 5-[[4-[2-[methyl(pyrimidin-4-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-[methyl(pyrimidin-4-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 356.41 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[methyl(pyrimidin-4-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 74068224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).