2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one

C18H21NO4S — CID 71902885

IUPAC2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=c2sc(=CC(=O)C(C)(C)C)[nH]c2=O)ccc1O
InChIInChI=1S/C18H21NO4S/c1-5-23-13-8-11(6-7-12(13)20)9-14-17(22)19-16(24-14)10-15(21)18(2,3)4/h6-10,20H,5H2,1-4H3,(H,19,22)
InChIKeyZNSRGECNVTXXII-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.77
Rot. Bonds4

About 2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one

2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 71902885) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID71902885
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=c2sc(=CC(=O)C(C)(C)C)[nH]c2=O)ccc1O
InChIInChI=1S/C18H21NO4S/c1-5-23-13-8-11(6-7-12(13)20)9-14-17(22)19-16(24-14)10-15(21)18(2,3)4/h6-10,20H,5H2,1-4H3,(H,19,22)
InChIKeyZNSRGECNVTXXII-UHFFFAOYSA-N
XLogP1.77
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,3-dimethyl-2-oxobutylidene)-5-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 4786093
(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 6215409
(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 6212697
methyl 4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4882547
2-(3,3-dimethyl-2-oxobutylidene)-5-[(9-ethylcarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 4790745
4-[(E)-[(2E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 9447781
(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 9447798
4-[(E)-[(2E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
CID 6388830
(2Z,5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[2-(2-methoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 8832092
2-(3,3-dimethyl-2-oxobutylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 4849580
(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 6218877
(2Z,5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
CID 2700331

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 71902885) is 2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one is CCOc1cc(C=c2sc(=CC(=O)C(C)(C)C)[nH]c2=O)ccc1O.
What is the InChIKey of 2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is ZNSRGECNVTXXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-5-23-13-8-11(6-7-12(13)20)9-14-17(22)19-16(24-14)10-15(21)18(2,3)4/h6-10,20H,5H2,1-4H3,(H,19,22).
What are the key properties of 2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 347.44 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 71902885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).