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

C27H30N2O3S2 — CID 5104398

IUPAC2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)Cn2c(=CC(=O)C(C)(C)C)sc(=Cc3ccc(SC)cc3)c2=O)cc1
InChIInChI=1S/C27H30N2O3S2/c1-6-18-7-11-20(12-8-18)28-24(31)17-29-25(16-23(30)27(2,3)4)34-22(26(29)32)15-19-9-13-21(33-5)14-10-19/h7-16H,6,17H2,1-5H3,(H,28,31)
InChIKeyYZYAVJYNKHYTSZ-UHFFFAOYSA-N
MW494.68 g/mol
LogP4.06
Rot. Bonds7

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

2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide (PubChem CID 5104398) has the molecular formula C27H30N2O3S2 and a molecular weight of 494.68 g/mol. Its IUPAC name is 2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
PubChem CID5104398
Molecular FormulaC27H30N2O3S2
Molecular Weight494.68 g/mol
Exact Mass494.17
IUPAC Name2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)Cn2c(=CC(=O)C(C)(C)C)sc(=Cc3ccc(SC)cc3)c2=O)cc1
InChIInChI=1S/C27H30N2O3S2/c1-6-18-7-11-20(12-8-18)28-24(31)17-29-25(16-23(30)27(2,3)4)34-22(26(29)32)15-19-9-13-21(33-5)14-10-19/h7-16H,6,17H2,1-5H3,(H,28,31)
InChIKeyYZYAVJYNKHYTSZ-UHFFFAOYSA-N
XLogP4.06
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 4317176
(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-ethylphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 8814337
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
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
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
methyl 4-[[3-(2-anilino-2-oxoethyl)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 3610770
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 2489231
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-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate
CID 2485219
ethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 6388835
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide?
The IUPAC name of 2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide (CID 5104398) is 2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide.
What is the SMILES notation for 2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide?
The canonical SMILES for 2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide is CCc1ccc(NC(=O)Cn2c(=CC(=O)C(C)(C)C)sc(=Cc3ccc(SC)cc3)c2=O)cc1.
What is the InChIKey of 2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide?
The InChIKey is YZYAVJYNKHYTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3S2/c1-6-18-7-11-20(12-8-18)28-24(31)17-29-25(16-23(30)27(2,3)4)34-22(26(29)32)15-19-9-13-21(33-5)14-10-19/h7-16H,6,17H2,1-5H3,(H,28,31).
What are the key properties of 2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide?
2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide has a molecular weight of 494.68 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 5104398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).