2-[5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid

C19H15Cl2NO4S2 — CID 5171299

IUPAC2-[5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1C(=O)C(=Cc2ccc(-c3c(Cl)cccc3Cl)o2)SC1=S
InChIInChI=1S/C19H15Cl2NO4S2/c1-9(2)16(18(24)25)22-17(23)14(28-19(22)27)8-10-6-7-13(26-10)15-11(20)4-3-5-12(15)21/h3-9,16H,1-2H3,(H,24,25)
InChIKeyAXPQLTSJOAIRBV-UHFFFAOYSA-N
MW456.37 g/mol
LogP5.56
Rot. Bonds5

About 2-[5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid

2-[5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid (PubChem CID 5171299) has the molecular formula C19H15Cl2NO4S2 and a molecular weight of 456.37 g/mol. Its IUPAC name is 2-[5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
PubChem CID5171299
Molecular FormulaC19H15Cl2NO4S2
Molecular Weight456.37 g/mol
Exact Mass454.98
IUPAC Name2-[5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1C(=O)C(=Cc2ccc(-c3c(Cl)cccc3Cl)o2)SC1=S
InChIInChI=1S/C19H15Cl2NO4S2/c1-9(2)16(18(24)25)22-17(23)14(28-19(22)27)8-10-6-7-13(26-10)15-11(20)4-3-5-12(15)21/h3-9,16H,1-2H3,(H,24,25)
InChIKeyAXPQLTSJOAIRBV-UHFFFAOYSA-N
XLogP5.56
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.37
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 162394725
(2R)-2-[(5E)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 41260106
(2S)-2-[(5E)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 41260104
(2S)-2-[(5E)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 8932891
3-[5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 3444503
3-tert-butyl-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515318
(2S)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 7514088
2-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 4514658
5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1236053
2-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 2769891
(2R,3R)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid
CID 7656860
(2S,3R)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid
CID 7656855

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid (CID 5171299) is 2-[5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)N1C(=O)C(=Cc2ccc(-c3c(Cl)cccc3Cl)o2)SC1=S.
What is the InChIKey of 2-[5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid?
The InChIKey is AXPQLTSJOAIRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2NO4S2/c1-9(2)16(18(24)25)22-17(23)14(28-19(22)27)8-10-6-7-13(26-10)15-11(20)4-3-5-12(15)21/h3-9,16H,1-2H3,(H,24,25).
What are the key properties of 2-[5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid?
2-[5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid has a molecular weight of 456.37 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid is sourced from PubChem (CID 5171299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).