2-[5-[(2-chloro-6-fluorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-pentan-2-ylacetamide

C23H28ClFN2O3S — CID 4876097

IUPAC2-[5-[(2-chloro-6-fluorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)Cn1c(=CC(=O)C(C)(C)C)sc(=Cc2c(F)cccc2Cl)c1=O
InChIInChI=1S/C23H28ClFN2O3S/c1-6-8-14(2)26-20(29)13-27-21(12-19(28)23(3,4)5)31-18(22(27)30)11-15-16(24)9-7-10-17(15)25/h7,9-12,14H,6,8,13H2,1-5H3,(H,26,29)
InChIKeyTVGGELCPZOKWAO-UHFFFAOYSA-N
MW467.01 g/mol
LogP3.23
Rot. Bonds7

About 2-[5-[(2-chloro-6-fluorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-pentan-2-ylacetamide

2-[5-[(2-chloro-6-fluorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-pentan-2-ylacetamide (PubChem CID 4876097) has the molecular formula C23H28ClFN2O3S and a molecular weight of 467.01 g/mol. Its IUPAC name is 2-[5-[(2-chloro-6-fluorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-pentan-2-ylacetamide.

Molecular Properties

Compound Name2-[5-[(2-chloro-6-fluorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-pentan-2-ylacetamide
PubChem CID4876097
Molecular FormulaC23H28ClFN2O3S
Molecular Weight467.01 g/mol
Exact Mass466.15
IUPAC Name2-[5-[(2-chloro-6-fluorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)Cn1c(=CC(=O)C(C)(C)C)sc(=Cc2c(F)cccc2Cl)c1=O
InChIInChI=1S/C23H28ClFN2O3S/c1-6-8-14(2)26-20(29)13-27-21(12-19(28)23(3,4)5)31-18(22(27)30)11-15-16(24)9-7-10-17(15)25/h7,9-12,14H,6,8,13H2,1-5H3,(H,26,29)
InChIKeyTVGGELCPZOKWAO-UHFFFAOYSA-N
XLogP3.23
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-chloro-6-fluorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-pentan-2-ylacetamide?
The IUPAC name of 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) is 2-[5-[(2-chloro-6-fluorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-pentan-2-ylacetamide.
What is the SMILES notation for 2-[5-[(2-chloro-6-fluorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-pentan-2-ylacetamide?
The canonical SMILES for 2-[5-[(2-chloro-6-fluorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-pentan-2-ylacetamide is CCCC(C)NC(=O)Cn1c(=CC(=O)C(C)(C)C)sc(=Cc2c(F)cccc2Cl)c1=O.
What is the InChIKey of 2-[5-[(2-chloro-6-fluorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-pentan-2-ylacetamide?
The InChIKey is TVGGELCPZOKWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN2O3S/c1-6-8-14(2)26-20(29)13-27-21(12-19(28)23(3,4)5)31-18(22(27)30)11-15-16(24)9-7-10-17(15)25/h7,9-12,14H,6,8,13H2,1-5H3,(H,26,29).
What are the key properties of 2-[5-[(2-chloro-6-fluorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-pentan-2-ylacetamide?
2-[5-[(2-chloro-6-fluorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-pentan-2-ylacetamide has a molecular weight of 467.01 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-chloro-6-fluorophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-pentan-2-ylacetamide is sourced from PubChem (CID 4876097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).