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

C36H36N2O8S2 — CID 142633467

IUPAC5-[[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
SMILESO=C1NC(=O)C(=Cc2ccc(OCCCCCOc3ccc(OCCCCCOc4ccc(C=C5SC(=O)NC5=O)cc4)cc3)cc2)S1
InChIInChI=1S/C36H36N2O8S2/c39-33-31(47-35(41)37-33)23-25-7-11-27(12-8-25)43-19-3-1-5-21-45-29-15-17-30(18-16-29)46-22-6-2-4-20-44-28-13-9-26(10-14-28)24-32-34(40)38-36(42)48-32/h7-18,23-24H,1-6,19-22H2,(H,37,39,41)(H,38,40,42)
InChIKeyAXXTVGMKCPURLM-UHFFFAOYSA-N
MW688.82 g/mol
LogP7.59
Rot. Bonds18

About 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

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 (PubChem CID 142633467) has the molecular formula C36H36N2O8S2 and a molecular weight of 688.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID142633467
Molecular FormulaC36H36N2O8S2
Molecular Weight688.82 g/mol
Exact Mass688.19
IUPAC Name5-[[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
SMILESO=C1NC(=O)C(=Cc2ccc(OCCCCCOc3ccc(OCCCCCOc4ccc(C=C5SC(=O)NC5=O)cc4)cc3)cc2)S1
InChIInChI=1S/C36H36N2O8S2/c39-33-31(47-35(41)37-33)23-25-7-11-27(12-8-25)43-19-3-1-5-21-45-29-15-17-30(18-16-29)46-22-6-2-4-20-44-28-13-9-26(10-14-28)24-32-34(40)38-36(42)48-32/h7-18,23-24H,1-6,19-22H2,(H,37,39,41)(H,38,40,42)
InChIKeyAXXTVGMKCPURLM-UHFFFAOYSA-N
XLogP7.59
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.82
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

Analyze 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 with MolForge

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Related Compounds

(5Z)-5-[[4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836336
(5Z)-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7946619
11-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyundecanoic acid
CID 57489745
5-[[4-(cyclohexylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 74993371
(5Z)-5-[[4-(thiophen-3-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46233519
5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3791203
methyl 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 18722852
(5E)-5-[[4-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 121003270
5-[(4-octoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135400669
(5E)-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2277906
(5E)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 14211277
5-[[4-[2-(pyridin-2-ylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 71433938

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NC(=O)C(=Cc2ccc(OCCCCCOc3ccc(OCCCCCOc4ccc(C=C5SC(=O)NC5=O)cc4)cc3)cc2)S1.
What is the InChIKey of 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?
The InChIKey is AXXTVGMKCPURLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O8S2/c39-33-31(47-35(41)37-33)23-25-7-11-27(12-8-25)43-19-3-1-5-21-45-29-15-17-30(18-16-29)46-22-6-2-4-20-44-28-13-9-26(10-14-28)24-32-34(40)38-36(42)48-32/h7-18,23-24H,1-6,19-22H2,(H,37,39,41)(H,38,40,42).
What are the key properties of 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?
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 has a molecular weight of 688.82 g/mol, XLogP of 7.59, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142633467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).