(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione

C27H33NO3S — CID 126153325

IUPAC(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
SMILESCC(C)(C)c1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H33NO3S/c1-26(2,3)20-15-19(16-21(23(20)29)27(4,5)6)17-22-24(30)28(25(31)32-22)14-10-13-18-11-8-7-9-12-18/h7-9,11-12,15-17,29H,10,13-14H2,1-6H3/b22-17+
InChIKeyUWZXEINGVVGYBC-OQKWZONESA-N
MW451.63 g/mol
LogP6.66
Rot. Bonds5

About (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126153325) has the molecular formula C27H33NO3S and a molecular weight of 451.63 g/mol. Its IUPAC name is (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
PubChem CID126153325
Molecular FormulaC27H33NO3S
Molecular Weight451.63 g/mol
Exact Mass451.22
IUPAC Name(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
SMILESCC(C)(C)c1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H33NO3S/c1-26(2,3)20-15-19(16-21(23(20)29)27(4,5)6)17-22-24(30)28(25(31)32-22)14-10-13-18-11-8-7-9-12-18/h7-9,11-12,15-17,29H,10,13-14H2,1-6H3/b22-17+
InChIKeyUWZXEINGVVGYBC-OQKWZONESA-N
XLogP6.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.63
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126220422
(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126129538
4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]butanoic acid
CID 57312380
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-[3-(2H-tetrazol-5-yl)propyl]-1,4-benzothiazin-3-one
CID 57169058
2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126134572
2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 126137692
2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetic acid
CID 126136023
(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126143225
(5Z)-5-[(4-methoxy-3,5-dimethylphenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126013656
2-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetonitrile
CID 54061185
(5E)-5-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126145662
(5E)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126140988

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (CID 126153325) is (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is CC(C)(C)c1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is UWZXEINGVVGYBC-OQKWZONESA-N. The full InChI is InChI=1S/C27H33NO3S/c1-26(2,3)20-15-19(16-21(23(20)29)27(4,5)6)17-22-24(30)28(25(31)32-22)14-10-13-18-11-8-7-9-12-18/h7-9,11-12,15-17,29H,10,13-14H2,1-6H3/b22-17+.
What are the key properties of (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 451.63 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126153325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).