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

C24H25NO4S — CID 6212697

IUPAC(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=c2/s/c(=C/C(=O)C(C)(C)C)[nH]c2=O)ccc1OCc1ccccc1
InChIInChI=1S/C24H25NO4S/c1-24(2,3)21(26)14-22-25-23(27)20(30-22)13-17-10-11-18(19(12-17)28-4)29-15-16-8-6-5-7-9-16/h5-14H,15H2,1-4H3,(H,25,27)/b20-13+,22-14+
InChIKeyYVWKFSGGWZLNAQ-STHOXOPSSA-N
MW423.53 g/mol
LogP3.25
Rot. Bonds6

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

(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 6212697) has the molecular formula C24H25NO4S and a molecular weight of 423.53 g/mol. Its IUPAC name is (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID6212697
Molecular FormulaC24H25NO4S
Molecular Weight423.53 g/mol
Exact Mass423.15
IUPAC Name(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=c2/s/c(=C/C(=O)C(C)(C)C)[nH]c2=O)ccc1OCc1ccccc1
InChIInChI=1S/C24H25NO4S/c1-24(2,3)21(26)14-22-25-23(27)20(30-22)13-17-10-11-18(19(12-17)28-4)29-15-16-8-6-5-7-9-16/h5-14H,15H2,1-4H3,(H,25,27)/b20-13+,22-14+
InChIKeyYVWKFSGGWZLNAQ-STHOXOPSSA-N
XLogP3.25
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 53.25
H-Bond Donors ≤ 51
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
[4-[(Z)-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6212280
(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-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4795282
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
(2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 21157240
4-[(E)-[(2E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
CID 6388830
(2Z,5Z)-2-[2-(2-chlorophenyl)-2-oxoethylidene]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 8831834
(2Z,5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
CID 2700331
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
(5Z)-2-(4-methoxyphenyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6086368

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 6212697) is (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is COc1cc(/C=c2/s/c(=C/C(=O)C(C)(C)C)[nH]c2=O)ccc1OCc1ccccc1.
What is the InChIKey of (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is YVWKFSGGWZLNAQ-STHOXOPSSA-N. The full InChI is InChI=1S/C24H25NO4S/c1-24(2,3)21(26)14-22-25-23(27)20(30-22)13-17-10-11-18(19(12-17)28-4)29-15-16-8-6-5-7-9-16/h5-14H,15H2,1-4H3,(H,25,27)/b20-13+,22-14+.
What are the key properties of (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 423.53 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 6212697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).