2-[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide

C23H24N2O3S3 — CID 4317176

IUPAC2-[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cn2c(=CC(=O)C(C)(C)C)sc(=Cc3ccsc3)c2=O)c1
InChIInChI=1S/C23H24N2O3S3/c1-23(2,3)19(26)12-21-25(22(28)18(31-21)10-15-8-9-30-14-15)13-20(27)24-16-6-5-7-17(11-16)29-4/h5-12,14H,13H2,1-4H3,(H,24,27)
InChIKeyCWMRQRAGEKUSAD-UHFFFAOYSA-N
MW472.66 g/mol
LogP3.56
Rot. Bonds6

About 2-[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide

2-[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 4317176) has the molecular formula C23H24N2O3S3 and a molecular weight of 472.66 g/mol. Its IUPAC name is 2-[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID4317176
Molecular FormulaC23H24N2O3S3
Molecular Weight472.66 g/mol
Exact Mass472.09
IUPAC Name2-[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cn2c(=CC(=O)C(C)(C)C)sc(=Cc3ccsc3)c2=O)c1
InChIInChI=1S/C23H24N2O3S3/c1-23(2,3)19(26)12-21-25(22(28)18(31-21)10-15-8-9-30-14-15)13-20(27)24-16-6-5-7-17(11-16)29-4/h5-12,14H,13H2,1-4H3,(H,24,27)
InChIKeyCWMRQRAGEKUSAD-UHFFFAOYSA-N
XLogP3.56
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 2489900
2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
CID 5104398
2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-methylbutyl)acetamide
CID 8716215
2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2519918
2-[(2E,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2519917
(2Z,5E)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-(3,3-dimethyl-2-oxobutylidene)-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 2489215
4-[[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 2556119
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 4007870
ethyl (2Z)-2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2472541
ethyl (2E)-2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2472539
2-[(2E,5Z)-5-[(2,5-dibromo-4-methylphenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[3-(diethylsulfamoyl)phenyl]acetamide
CID 167794046
2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3932221

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 4317176) is 2-[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)Cn2c(=CC(=O)C(C)(C)C)sc(=Cc3ccsc3)c2=O)c1.
What is the InChIKey of 2-[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is CWMRQRAGEKUSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S3/c1-23(2,3)19(26)12-21-25(22(28)18(31-21)10-15-8-9-30-14-15)13-20(27)24-16-6-5-7-17(11-16)29-4/h5-12,14H,13H2,1-4H3,(H,24,27).
What are the key properties of 2-[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide?
2-[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 472.66 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 4317176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).