2-[5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C18H16N2O3S2 — CID 2863285

IUPAC2-[5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1cc(C=C2SC(=S)N(CC(=O)O)C2=O)c(C)n1-c1ccccc1
InChIInChI=1S/C18H16N2O3S2/c1-11-8-13(12(2)20(11)14-6-4-3-5-7-14)9-15-17(23)19(10-16(21)22)18(24)25-15/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeyAXFDIPYNEJVVIV-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.38
Rot. Bonds4

About 2-[5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 2863285) has the molecular formula C18H16N2O3S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID2863285
Molecular FormulaC18H16N2O3S2
Molecular Weight372.47 g/mol
Exact Mass372.06
IUPAC Name2-[5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1cc(C=C2SC(=S)N(CC(=O)O)C2=O)c(C)n1-c1ccccc1
InChIInChI=1S/C18H16N2O3S2/c1-11-8-13(12(2)20(11)14-6-4-3-5-7-14)9-15-17(23)19(10-16(21)22)18(24)25-15/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeyAXFDIPYNEJVVIV-UHFFFAOYSA-N
XLogP3.38
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylidene]-2-thioxo-1,3-thiazolidin-4-one
CID 1201959
(5E)-5-{[1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-3-[2-(morpholin-4-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 1989910
3-Thiazoleacetic acid, tetrahydro-5-[(1-methyl-1H-pyrrol-2-yl)methylidene]-4-oxo-2-thioxo-
CID 16195154
{5-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid
CID 1823892
methyl 2-[(5E)-5-{[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 11837006
methyl 2-{(5E)-5-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}propanoate
CID 11837013
2-[(5Z)-5-[(2-methylquinolin-6-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 24797146
isopropyl {2,4-dioxo-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]-1,3-thiazolidin-3-yl}acetate
CID 1227950
methyl {2,4-dioxo-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]-1,3-thiazolidin-3-yl}acetate
CID 1306820
2-{2,4-dioxo-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]-1,3-thiazolidin-3-yl}-N-(4-methylphenyl)acetamide
CID 1796714
{5-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)methylene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid
CID 2190555
2-{2,4-dioxo-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]-1,3-thiazolidin-3-yl}-N-(3-methylphenyl)acetamide
CID 2252839

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 2863285) is 2-[5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is Cc1cc(C=C2SC(=S)N(CC(=O)O)C2=O)c(C)n1-c1ccccc1.
What is the InChIKey of 2-[5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is AXFDIPYNEJVVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S2/c1-11-8-13(12(2)20(11)14-6-4-3-5-7-14)9-15-17(23)19(10-16(21)22)18(24)25-15/h3-9H,10H2,1-2H3,(H,21,22).
What are the key properties of 2-[5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 372.47 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 2863285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).