2-[(E)-[4-oxo-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

C18H10F3NO3S2 — CID 87306590

IUPAC2-[(E)-[4-oxo-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESO=C(O)c1ccccc1/C=C1/SC(=S)N(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C18H10F3NO3S2/c19-18(20,21)11-5-7-12(8-6-11)22-15(23)14(27-17(22)26)9-10-3-1-2-4-13(10)16(24)25/h1-9H,(H,24,25)/b14-9+
InChIKeyFZFWBDJDXYAVSC-NTEUORMPSA-N
MW409.41 g/mol
LogP4.81
Rot. Bonds3

About 2-[(E)-[4-oxo-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

2-[(E)-[4-oxo-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 87306590) has the molecular formula C18H10F3NO3S2 and a molecular weight of 409.41 g/mol. Its IUPAC name is 2-[(E)-[4-oxo-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-[4-oxo-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID87306590
Molecular FormulaC18H10F3NO3S2
Molecular Weight409.41 g/mol
Exact Mass409.01
IUPAC Name2-[(E)-[4-oxo-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESO=C(O)c1ccccc1/C=C1/SC(=S)N(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C18H10F3NO3S2/c19-18(20,21)11-5-7-12(8-6-11)22-15(23)14(27-17(22)26)9-10-3-1-2-4-13(10)16(24)25/h1-9H,(H,24,25)/b14-9+
InChIKeyFZFWBDJDXYAVSC-NTEUORMPSA-N
XLogP4.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 54.81
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-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 58248417
2-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 27410381
2-[(E)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 27410405
2-[(Z)-[3-[4-(diethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 7559681
2-[(E)-[3-(4-butylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 27410411
2-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2265552
2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 1238533
4-[(5Z)-5-[(2-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 9353406
2-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 3274581
4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4761901
2-hydroxy-4-[(5Z)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 27431792
4-[5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 1279876

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-oxo-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 2-[(E)-[4-oxo-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 87306590) is 2-[(E)-[4-oxo-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(E)-[4-oxo-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(E)-[4-oxo-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is O=C(O)c1ccccc1/C=C1/SC(=S)N(c2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of 2-[(E)-[4-oxo-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is FZFWBDJDXYAVSC-NTEUORMPSA-N. The full InChI is InChI=1S/C18H10F3NO3S2/c19-18(20,21)11-5-7-12(8-6-11)22-15(23)14(27-17(22)26)9-10-3-1-2-4-13(10)16(24)25/h1-9H,(H,24,25)/b14-9+.
What are the key properties of 2-[(E)-[4-oxo-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
2-[(E)-[4-oxo-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 409.41 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-oxo-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 87306590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).