2-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid

C15H13Cl2NO3S2 — CID 2769891

IUPAC2-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1C(=O)C(=Cc2ccc(Cl)cc2Cl)SC1=S
InChIInChI=1S/C15H13Cl2NO3S2/c1-7(2)12(14(20)21)18-13(19)11(23-15(18)22)5-8-3-4-9(16)6-10(8)17/h3-7,12H,1-2H3,(H,20,21)
InChIKeyVJZKEKLLAISPQJ-UHFFFAOYSA-N
MW390.31 g/mol
LogP4.30
Rot. Bonds4

About 2-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid

2-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid (PubChem CID 2769891) has the molecular formula C15H13Cl2NO3S2 and a molecular weight of 390.31 g/mol. Its IUPAC name is 2-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
PubChem CID2769891
Molecular FormulaC15H13Cl2NO3S2
Molecular Weight390.31 g/mol
Exact Mass388.97
IUPAC Name2-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1C(=O)C(=Cc2ccc(Cl)cc2Cl)SC1=S
InChIInChI=1S/C15H13Cl2NO3S2/c1-7(2)12(14(20)21)18-13(19)11(23-15(18)22)5-8-3-4-9(16)6-10(8)17/h3-7,12H,1-2H3,(H,20,21)
InChIKeyVJZKEKLLAISPQJ-UHFFFAOYSA-N
XLogP4.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 2839539
2-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 4645597
(2S)-2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate
CID 2185280
(2S)-3-methyl-2-[(5E)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1350792
2-[(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 162394725
2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
CID 4049051
3-methyl-2-[4-oxo-5-(quinolin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 71965427
2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2789012
3-tert-butyl-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515021
2-[5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 5171299
(2S)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 7514088
3-methyl-2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 3847095

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid (CID 2769891) is 2-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)N1C(=O)C(=Cc2ccc(Cl)cc2Cl)SC1=S.
What is the InChIKey of 2-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid?
The InChIKey is VJZKEKLLAISPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO3S2/c1-7(2)12(14(20)21)18-13(19)11(23-15(18)22)5-8-3-4-9(16)6-10(8)17/h3-7,12H,1-2H3,(H,20,21).
What are the key properties of 2-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid?
2-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid has a molecular weight of 390.31 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid is sourced from PubChem (CID 2769891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).