2-(3,3-dimethyl-2-oxobutylidene)-5-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one

C21H27NO4S — CID 4786093

IUPAC2-(3,3-dimethyl-2-oxobutylidene)-5-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=c2sc(=CC(=O)C(C)(C)C)[nH]c2=O)cc1OCC(C)C
InChIInChI=1S/C21H27NO4S/c1-13(2)12-26-16-9-14(7-8-15(16)25-6)10-17-20(24)22-19(27-17)11-18(23)21(3,4)5/h7-11,13H,12H2,1-6H3,(H,22,24)
InChIKeyKIIKKIWONZADFJ-UHFFFAOYSA-N
MW389.52 g/mol
LogP2.70
Rot. Bonds6

About 2-(3,3-dimethyl-2-oxobutylidene)-5-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one

2-(3,3-dimethyl-2-oxobutylidene)-5-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 4786093) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2-oxobutylidene)-5-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(3,3-dimethyl-2-oxobutylidene)-5-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID4786093
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name2-(3,3-dimethyl-2-oxobutylidene)-5-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=c2sc(=CC(=O)C(C)(C)C)[nH]c2=O)cc1OCC(C)C
InChIInChI=1S/C21H27NO4S/c1-13(2)12-26-16-9-14(7-8-15(16)25-6)10-17-20(24)22-19(27-17)11-18(23)21(3,4)5/h7-11,13H,12H2,1-6H3,(H,22,24)
InChIKeyKIIKKIWONZADFJ-UHFFFAOYSA-N
XLogP2.70
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 6212697
2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 71902885
[4-[(Z)-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6212280
2-(3,3-dimethyl-2-oxobutylidene)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4795282
methyl 4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4882547
(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 6215409
(2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 21157240
(2Z,5Z)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-5-[(4-methoxy-3-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 16554365
(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 6218877
2-(3,3-dimethyl-2-oxobutylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 4849580
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

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2-oxobutylidene)-5-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(3,3-dimethyl-2-oxobutylidene)-5-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 4786093) is 2-(3,3-dimethyl-2-oxobutylidene)-5-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(3,3-dimethyl-2-oxobutylidene)-5-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(3,3-dimethyl-2-oxobutylidene)-5-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is COc1ccc(C=c2sc(=CC(=O)C(C)(C)C)[nH]c2=O)cc1OCC(C)C.
What is the InChIKey of 2-(3,3-dimethyl-2-oxobutylidene)-5-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is KIIKKIWONZADFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-13(2)12-26-16-9-14(7-8-15(16)25-6)10-17-20(24)22-19(27-17)11-18(23)21(3,4)5/h7-11,13H,12H2,1-6H3,(H,22,24).
What are the key properties of 2-(3,3-dimethyl-2-oxobutylidene)-5-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?
2-(3,3-dimethyl-2-oxobutylidene)-5-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 389.52 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2-oxobutylidene)-5-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4786093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).