2-[3-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid

C22H21NO4S2 — CID 43862194

IUPAC2-[3-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
SMILESCCC(Oc1cccc(/C=C2/SC(=S)N(c3ccc(C)cc3C)C2=O)c1)C(=O)O
InChIInChI=1S/C22H21NO4S2/c1-4-18(21(25)26)27-16-7-5-6-15(11-16)12-19-20(24)23(22(28)29-19)17-9-8-13(2)10-14(17)3/h5-12,18H,4H2,1-3H3,(H,25,26)/b19-12+
InChIKeyNDHXYAHMOBYESC-XDHOZWIPSA-N
MW427.55 g/mol
LogP4.95
Rot. Bonds6

About 2-[3-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid

2-[3-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid (PubChem CID 43862194) has the molecular formula C22H21NO4S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-[3-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[3-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
PubChem CID43862194
Molecular FormulaC22H21NO4S2
Molecular Weight427.55 g/mol
Exact Mass427.09
IUPAC Name2-[3-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
SMILESCCC(Oc1cccc(/C=C2/SC(=S)N(c3ccc(C)cc3C)C2=O)c1)C(=O)O
InChIInChI=1S/C22H21NO4S2/c1-4-18(21(25)26)27-16-7-5-6-15(11-16)12-19-20(24)23(22(28)29-19)17-9-8-13(2)10-14(17)3/h5-12,18H,4H2,1-3H3,(H,25,26)/b19-12+
InChIKeyNDHXYAHMOBYESC-XDHOZWIPSA-N
XLogP4.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.95
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-[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid
CID 43862923
2-[3-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
CID 43862225
2-[(5Z)-5-[[3-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 43861508
2-[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
CID 43863295
2-[3-[(E)-[3-(2-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862283
(5E)-3-(2,4-dimethylphenyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126341774
3-(2,4-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5159225
2-[3-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862305
2-[2-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862712
5-[(3-methoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5096172
(5Z)-3-(2,4-dimethylphenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18839849
2-[3-[(E)-[3-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862357

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?
The IUPAC name of 2-[3-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid (CID 43862194) is 2-[3-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[3-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[3-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid is CCC(Oc1cccc(/C=C2/SC(=S)N(c3ccc(C)cc3C)C2=O)c1)C(=O)O.
What is the InChIKey of 2-[3-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?
The InChIKey is NDHXYAHMOBYESC-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H21NO4S2/c1-4-18(21(25)26)27-16-7-5-6-15(11-16)12-19-20(24)23(22(28)29-19)17-9-8-13(2)10-14(17)3/h5-12,18H,4H2,1-3H3,(H,25,26)/b19-12+.
What are the key properties of 2-[3-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?
2-[3-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid has a molecular weight of 427.55 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 43862194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).