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

C21H28N2O3S2 — CID 8716233

IUPAC2-[(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
SMILESCCC[C@H](C)NC(=O)Cn1c(=O)/c(=C\c2cccs2)s/c1=C\C(=O)C(C)(C)C
InChIInChI=1S/C21H28N2O3S2/c1-6-8-14(2)22-18(25)13-23-19(12-17(24)21(3,4)5)28-16(20(23)26)11-15-9-7-10-27-15/h7,9-12,14H,6,8,13H2,1-5H3,(H,22,25)/b16-11+,19-12-/t14-/m0/s1
InChIKeyCMKIXNLLRKIXHG-FXXDPFICSA-N
MW420.60 g/mol
LogP2.50
Rot. Bonds7

About 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

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 (PubChem CID 8716233) 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-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[(2S)-pentan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(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
PubChem CID8716233
Molecular FormulaC21H28N2O3S2
Molecular Weight420.60 g/mol
Exact Mass420.15
IUPAC Name2-[(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
SMILESCCC[C@H](C)NC(=O)Cn1c(=O)/c(=C\c2cccs2)s/c1=C\C(=O)C(C)(C)C
InChIInChI=1S/C21H28N2O3S2/c1-6-8-14(2)22-18(25)13-23-19(12-17(24)21(3,4)5)28-16(20(23)26)11-15-9-7-10-27-15/h7,9-12,14H,6,8,13H2,1-5H3,(H,22,25)/b16-11+,19-12-/t14-/m0/s1
InChIKeyCMKIXNLLRKIXHG-FXXDPFICSA-N
XLogP2.50
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 ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-[5-[(2-chloro-6-fluorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-pentan-2-ylacetamide
CID 4876097
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
ethyl (2Z)-2-[(5Z)-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate
CID 2091377
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
ethyl 2-[(5Z)-3-[2-(4-acetamidoanilino)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate
CID 7042357
2-[(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]-N-propylacetamide
CID 8716238
ethyl (2Z)-2-[(5E)-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate
CID 2476448
ethyl (2E)-2-[(5Z)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate
CID 2530675
ethyl 2-[5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4-oxo-3-[2-oxo-2-(pentan-2-ylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate
CID 3474127
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
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-butan-2-yl-2-[5-[(4-fluorophenyl)methylidene]-2-[2-(furan-2-yl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 4963554

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[C@H](C)NC(=O)Cn1c(=O)/c(=C\c2cccs2)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-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[(2S)-pentan-2-yl]acetamide?
The InChIKey is CMKIXNLLRKIXHG-FXXDPFICSA-N. The full InChI is InChI=1S/C21H28N2O3S2/c1-6-8-14(2)22-18(25)13-23-19(12-17(24)21(3,4)5)28-16(20(23)26)11-15-9-7-10-27-15/h7,9-12,14H,6,8,13H2,1-5H3,(H,22,25)/b16-11+,19-12-/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 420.60 g/mol, XLogP of 2.50, 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-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[(2S)-pentan-2-yl]acetamide is sourced from PubChem (CID 8716233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).