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

C19H23NO5S — CID 4795282

IUPAC2-(3,3-dimethyl-2-oxobutylidene)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(OC)c(OC)cc1C=c1sc(=CC(=O)C(C)(C)C)[nH]c1=O
InChIInChI=1S/C19H23NO5S/c1-19(2,3)16(21)10-17-20-18(22)15(26-17)8-11-7-13(24-5)14(25-6)9-12(11)23-4/h7-10H,1-6H3,(H,20,22)
InChIKeyGCOLJWJBTZDGFS-UHFFFAOYSA-N
MW377.46 g/mol
LogP1.69
Rot. Bonds5

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

2-(3,3-dimethyl-2-oxobutylidene)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 4795282) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2-oxobutylidene)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(3,3-dimethyl-2-oxobutylidene)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID4795282
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Name2-(3,3-dimethyl-2-oxobutylidene)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(OC)c(OC)cc1C=c1sc(=CC(=O)C(C)(C)C)[nH]c1=O
InChIInChI=1S/C19H23NO5S/c1-19(2,3)16(21)10-17-20-18(22)15(26-17)8-11-7-13(24-5)14(25-6)9-12(11)23-4/h7-10H,1-6H3,(H,20,22)
InChIKeyGCOLJWJBTZDGFS-UHFFFAOYSA-N
XLogP1.69
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
[4-[(Z)-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6212280
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-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one
CID 47046182
4-[(E)-[(2E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 9447781
4-[(E)-[(2E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
CID 6388830
(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
(2Z,5Z)-5-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
CID 9211115
(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 6215409
(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 9447798
(2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 21157240

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2-oxobutylidene)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(3,3-dimethyl-2-oxobutylidene)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 4795282) is 2-(3,3-dimethyl-2-oxobutylidene)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(3,3-dimethyl-2-oxobutylidene)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(3,3-dimethyl-2-oxobutylidene)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is COc1cc(OC)c(OC)cc1C=c1sc(=CC(=O)C(C)(C)C)[nH]c1=O.
What is the InChIKey of 2-(3,3-dimethyl-2-oxobutylidene)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is GCOLJWJBTZDGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-19(2,3)16(21)10-17-20-18(22)15(26-17)8-11-7-13(24-5)14(25-6)9-12(11)23-4/h7-10H,1-6H3,(H,20,22).
What are the key properties of 2-(3,3-dimethyl-2-oxobutylidene)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
2-(3,3-dimethyl-2-oxobutylidene)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 377.46 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2-oxobutylidene)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4795282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).