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

C21H28N2O3S2 — CID 5214521

IUPAC2-[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)Cn1c(=CC(=O)C(C)(C)C)sc(=Cc2ccsc2)c1=O
InChIInChI=1S/C21H28N2O3S2/c1-6-7-14(2)22-18(25)12-23-19(11-17(24)21(3,4)5)28-16(20(23)26)10-15-8-9-27-13-15/h8-11,13-14H,6-7,12H2,1-5H3,(H,22,25)
InChIKeyVYRBLOOFVOVZSP-UHFFFAOYSA-N
MW420.60 g/mol
LogP2.50
Rot. Bonds7

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

2-[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-pentan-2-ylacetamide (PubChem CID 5214521) has the molecular formula C21H28N2O3S2 and a molecular weight of 420.60 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-pentan-2-ylacetamide.

Molecular Properties

Compound Name2-[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-pentan-2-ylacetamide
PubChem CID5214521
Molecular FormulaC21H28N2O3S2
Molecular Weight420.60 g/mol
Exact Mass420.15
IUPAC Name2-[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)Cn1c(=CC(=O)C(C)(C)C)sc(=Cc2ccsc2)c1=O
InChIInChI=1S/C21H28N2O3S2/c1-6-7-14(2)22-18(25)12-23-19(11-17(24)21(3,4)5)28-16(20(23)26)10-15-8-9-27-13-15/h8-11,13-14H,6-7,12H2,1-5H3,(H,22,25)
InChIKeyVYRBLOOFVOVZSP-UHFFFAOYSA-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

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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-pentan-2-ylacetamide?
The IUPAC name of 2-[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-pentan-2-ylacetamide (CID 5214521) is 2-[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-pentan-2-ylacetamide.
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-pentan-2-ylacetamide?
The canonical SMILES for 2-[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-pentan-2-ylacetamide is CCCC(C)NC(=O)Cn1c(=CC(=O)C(C)(C)C)sc(=Cc2ccsc2)c1=O.
What is the InChIKey of 2-[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-pentan-2-ylacetamide?
The InChIKey is VYRBLOOFVOVZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S2/c1-6-7-14(2)22-18(25)12-23-19(11-17(24)21(3,4)5)28-16(20(23)26)10-15-8-9-27-13-15/h8-11,13-14H,6-7,12H2,1-5H3,(H,22,25).
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-pentan-2-ylacetamide?
2-[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-pentan-2-ylacetamide 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-[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-pentan-2-ylacetamide is sourced from PubChem (CID 5214521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).