2-[(5E)-4-oxo-2-sulfanylidene-5-[[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetic acid

C28H25NO4S2 — CID 19197724

IUPAC2-[(5E)-4-oxo-2-sulfanylidene-5-[[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetic acid
SMILESCc1cc(C)c(COc2ccc(/C=C3/SC(=S)N(C(C(=O)O)c4ccccc4)C3=O)cc2)cc1C
InChIInChI=1S/C28H25NO4S2/c1-17-13-19(3)22(14-18(17)2)16-33-23-11-9-20(10-12-23)15-24-26(30)29(28(34)35-24)25(27(31)32)21-7-5-4-6-8-21/h4-15,25H,16H2,1-3H3,(H,31,32)/b24-15+
InChIKeyRNAOUVFOTKLLRG-BUVRLJJBSA-N
MW503.65 g/mol
LogP6.22
Rot. Bonds7

About 2-[(5E)-4-oxo-2-sulfanylidene-5-[[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetic acid

2-[(5E)-4-oxo-2-sulfanylidene-5-[[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetic acid (PubChem CID 19197724) has the molecular formula C28H25NO4S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 2-[(5E)-4-oxo-2-sulfanylidene-5-[[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[(5E)-4-oxo-2-sulfanylidene-5-[[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetic acid
PubChem CID19197724
Molecular FormulaC28H25NO4S2
Molecular Weight503.65 g/mol
Exact Mass503.12
IUPAC Name2-[(5E)-4-oxo-2-sulfanylidene-5-[[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetic acid
SMILESCc1cc(C)c(COc2ccc(/C=C3/SC(=S)N(C(C(=O)O)c4ccccc4)C3=O)cc2)cc1C
InChIInChI=1S/C28H25NO4S2/c1-17-13-19(3)22(14-18(17)2)16-33-23-11-9-20(10-12-23)15-24-26(30)29(28(34)35-24)25(27(31)32)21-7-5-4-6-8-21/h4-15,25H,16H2,1-3H3,(H,31,32)/b24-15+
InChIKeyRNAOUVFOTKLLRG-BUVRLJJBSA-N
XLogP6.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 56.22
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-[(5Z)-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197717
2-[(5E)-5-[[3-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197631
2-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197603
2-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 45054044
(2R)-2-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 39923810
2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 4762030
2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197718
2-[(5E)-5-[[4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197720
2-[(5Z)-5-[(4-hexoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197711
methyl 2-[(5Z)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197925
2-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197590
2-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 4762003

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-4-oxo-2-sulfanylidene-5-[[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetic acid?
The IUPAC name of 2-[(5E)-4-oxo-2-sulfanylidene-5-[[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetic acid (CID 19197724) is 2-[(5E)-4-oxo-2-sulfanylidene-5-[[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetic acid.
What is the SMILES notation for 2-[(5E)-4-oxo-2-sulfanylidene-5-[[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetic acid?
The canonical SMILES for 2-[(5E)-4-oxo-2-sulfanylidene-5-[[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetic acid is Cc1cc(C)c(COc2ccc(/C=C3/SC(=S)N(C(C(=O)O)c4ccccc4)C3=O)cc2)cc1C.
What is the InChIKey of 2-[(5E)-4-oxo-2-sulfanylidene-5-[[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetic acid?
The InChIKey is RNAOUVFOTKLLRG-BUVRLJJBSA-N. The full InChI is InChI=1S/C28H25NO4S2/c1-17-13-19(3)22(14-18(17)2)16-33-23-11-9-20(10-12-23)15-24-26(30)29(28(34)35-24)25(27(31)32)21-7-5-4-6-8-21/h4-15,25H,16H2,1-3H3,(H,31,32)/b24-15+.
What are the key properties of 2-[(5E)-4-oxo-2-sulfanylidene-5-[[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetic acid?
2-[(5E)-4-oxo-2-sulfanylidene-5-[[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetic acid has a molecular weight of 503.65 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-4-oxo-2-sulfanylidene-5-[[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetic acid is sourced from PubChem (CID 19197724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).