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

C21H28N2O3S2 — CID 8716215

IUPAC2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)Cn1c(=O)/c(=C\c2ccsc2)s/c1=C\C(=O)C(C)(C)C
InChIInChI=1S/C21H28N2O3S2/c1-14(2)6-8-22-18(25)12-23-19(11-17(24)21(3,4)5)28-16(20(23)26)10-15-7-9-27-13-15/h7,9-11,13-14H,6,8,12H2,1-5H3,(H,22,25)/b16-10+,19-11-
InChIKeyNNDIYEKTIQPDLT-LXZKJKIUSA-N
MW420.60 g/mol
LogP2.36
Rot. Bonds7

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

2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-methylbutyl)acetamide (PubChem CID 8716215) has the molecular formula C21H28N2O3S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-methylbutyl)acetamide
PubChem CID8716215
Molecular FormulaC21H28N2O3S2
Molecular Weight420.60 g/mol
Exact Mass420.15
IUPAC Name2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)Cn1c(=O)/c(=C\c2ccsc2)s/c1=C\C(=O)C(C)(C)C
InChIInChI=1S/C21H28N2O3S2/c1-14(2)6-8-22-18(25)12-23-19(11-17(24)21(3,4)5)28-16(20(23)26)10-15-7-9-27-13-15/h7,9-11,13-14H,6,8,12H2,1-5H3,(H,22,25)/b16-10+,19-11-
InChIKeyNNDIYEKTIQPDLT-LXZKJKIUSA-N
XLogP2.36
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-propylacetamide
CID 8716235
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
2-[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 4317176
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-[(2Z,5E)-2-[2-(furan-2-yl)-2-oxoethylidene]-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(2-methylpropyl)acetamide
CID 8810937
(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
2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide
CID 8716238
2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 8716233
2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2496338
2-[2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
CID 5104398
ethyl (2Z)-2-[(5Z)-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate
CID 2091377

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-methylbutyl)acetamide?
The IUPAC name of 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) is 2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)Cn1c(=O)/c(=C\c2ccsc2)s/c1=C\C(=O)C(C)(C)C.
What is the InChIKey of 2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-methylbutyl)acetamide?
The InChIKey is NNDIYEKTIQPDLT-LXZKJKIUSA-N. The full InChI is InChI=1S/C21H28N2O3S2/c1-14(2)6-8-22-18(25)12-23-19(11-17(24)21(3,4)5)28-16(20(23)26)10-15-7-9-27-13-15/h7,9-11,13-14H,6,8,12H2,1-5H3,(H,22,25)/b16-10+,19-11-.
What are the key properties of 2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-methylbutyl)acetamide?
2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-methylbutyl)acetamide has a molecular weight of 420.60 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 8716215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).