(5Z)-5-[[4-[2-[[6-(4-ethoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C25H24N4O5S — CID 10311204

IUPAC(5Z)-5-[[4-[2-[[6-(4-ethoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(Oc2cc(N(C)CCOc3ccc(/C=C4\SC(=O)NC4=O)cc3)ncn2)cc1
InChIInChI=1S/C25H24N4O5S/c1-3-32-18-8-10-20(11-9-18)34-23-15-22(26-16-27-23)29(2)12-13-33-19-6-4-17(5-7-19)14-21-24(30)28-25(31)35-21/h4-11,14-16H,3,12-13H2,1-2H3,(H,28,30,31)/b21-14-
InChIKeyKMPSYBFOTVFYMT-STZFKDTASA-N
MW492.56 g/mol
LogP4.51
Rot. Bonds10

About (5Z)-5-[[4-[2-[[6-(4-ethoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[2-[[6-(4-ethoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 10311204) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is (5Z)-5-[[4-[2-[[6-(4-ethoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[2-[[6-(4-ethoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID10311204
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Name(5Z)-5-[[4-[2-[[6-(4-ethoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(Oc2cc(N(C)CCOc3ccc(/C=C4\SC(=O)NC4=O)cc3)ncn2)cc1
InChIInChI=1S/C25H24N4O5S/c1-3-32-18-8-10-20(11-9-18)34-23-15-22(26-16-27-23)29(2)12-13-33-19-6-4-17(5-7-19)14-21-24(30)28-25(31)35-21/h4-11,14-16H,3,12-13H2,1-2H3,(H,28,30,31)/b21-14-
InChIKeyKMPSYBFOTVFYMT-STZFKDTASA-N
XLogP4.51
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

5-[[4-[2-[methyl(pyrimidin-4-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 74068224
(5Z)-5-[[4-[2-[[4-(4-methoxyphenoxy)-2-pyridinyl]-methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 10288785
4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]benzaldehyde
CID 11588313
(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-[2-[pyridin-2-yl(trideuteriomethyl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 57369192
5-[[4-[2-[methyl-(6-phenoxypyrimidin-4-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 10310499
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-[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
1-[2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl]-1-methyl-3-phenylurea
CID 10408500
5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]cyclohexa-1,3-dien-1-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 163469821
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71296821
5-[[4-[2-[5-(1-hydroxyethyl)-4-propyl-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123432458

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[2-[[6-(4-ethoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[2-[[6-(4-ethoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 10311204) is (5Z)-5-[[4-[2-[[6-(4-ethoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[2-[[6-(4-ethoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[2-[[6-(4-ethoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCOc1ccc(Oc2cc(N(C)CCOc3ccc(/C=C4\SC(=O)NC4=O)cc3)ncn2)cc1.
What is the InChIKey of (5Z)-5-[[4-[2-[[6-(4-ethoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is KMPSYBFOTVFYMT-STZFKDTASA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-3-32-18-8-10-20(11-9-18)34-23-15-22(26-16-27-23)29(2)12-13-33-19-6-4-17(5-7-19)14-21-24(30)28-25(31)35-21/h4-11,14-16H,3,12-13H2,1-2H3,(H,28,30,31)/b21-14-.
What are the key properties of (5Z)-5-[[4-[2-[[6-(4-ethoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[2-[[6-(4-ethoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 492.56 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[2-[[6-(4-ethoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10311204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).