(5E)-5-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione

C28H27NO4S — CID 50873207

IUPAC(5E)-5-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
SMILESCC(C)(C)c1ccc(OCCOc2ccccc2/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C28H27NO4S/c1-28(2,3)21-13-15-23(16-14-21)32-17-18-33-24-12-8-7-9-20(24)19-25-26(30)29(27(31)34-25)22-10-5-4-6-11-22/h4-16,19H,17-18H2,1-3H3/b25-19+
InChIKeyNVRMNPBCYLMWBH-NCELDCMTSA-N
MW473.59 g/mol
LogP6.68
Rot. Bonds7

About (5E)-5-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (PubChem CID 50873207) has the molecular formula C28H27NO4S and a molecular weight of 473.59 g/mol. Its IUPAC name is (5E)-5-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
PubChem CID50873207
Molecular FormulaC28H27NO4S
Molecular Weight473.59 g/mol
Exact Mass473.17
IUPAC Name(5E)-5-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
SMILESCC(C)(C)c1ccc(OCCOc2ccccc2/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C28H27NO4S/c1-28(2,3)21-13-15-23(16-14-21)32-17-18-33-24-12-8-7-9-20(24)19-25-26(30)29(27(31)34-25)22-10-5-4-6-11-22/h4-16,19H,17-18H2,1-3H3/b25-19+
InChIKeyNVRMNPBCYLMWBH-NCELDCMTSA-N
XLogP6.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.59
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873110
2-[2-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 43862629
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1361821
(5Z)-5-[(4-ethoxy-2-methoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 34056376
(5Z)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18839679
(5Z)-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 124583537
5-[[5-methoxy-2-(2-phenoxyethoxy)phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4529782
5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1363152
2-[2-[(E)-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862801
(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1344384
(5E)-5-[[3-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870287
(5Z)-3-(4-fluorophenyl)-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18840331

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (CID 50873207) is (5E)-5-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is CC(C)(C)c1ccc(OCCOc2ccccc2/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of (5E)-5-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
The InChIKey is NVRMNPBCYLMWBH-NCELDCMTSA-N. The full InChI is InChI=1S/C28H27NO4S/c1-28(2,3)21-13-15-23(16-14-21)32-17-18-33-24-12-8-7-9-20(24)19-25-26(30)29(27(31)34-25)22-10-5-4-6-11-22/h4-16,19H,17-18H2,1-3H3/b25-19+.
What are the key properties of (5E)-5-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione has a molecular weight of 473.59 g/mol, XLogP of 6.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50873207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).