5-[[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C17H16N2O2S2 — CID 4972529

IUPAC5-[[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc(C=C2SC(=S)N(C)C2=O)c(C)n1-c1ccccc1O
InChIInChI=1S/C17H16N2O2S2/c1-10-8-12(9-15-16(21)18(3)17(22)23-15)11(2)19(10)13-6-4-5-7-14(13)20/h4-9,20H,1-3H3
InChIKeyCJDFQIXZPZCUIQ-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.63
Rot. Bonds2

About 5-[[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4972529) has the molecular formula C17H16N2O2S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 5-[[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4972529
Molecular FormulaC17H16N2O2S2
Molecular Weight344.46 g/mol
Exact Mass344.07
IUPAC Name5-[[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc(C=C2SC(=S)N(C)C2=O)c(C)n1-c1ccccc1O
InChIInChI=1S/C17H16N2O2S2/c1-10-8-12(9-15-16(21)18(3)17(22)23-15)11(2)19(10)13-6-4-5-7-14(13)20/h4-9,20H,1-3H3
InChIKeyCJDFQIXZPZCUIQ-UHFFFAOYSA-N
XLogP3.63
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.63
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'}

Analyze 5-[[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2,5-dimethyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 17186154
2-[(5E)-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 21230794
2-[(5Z)-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 17297435
(5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 66485355
2-[(5E)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 6524972
2-[2,5-dimethyl-3-[(Z)-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 126208587
2-[5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 4306992
(5Z)-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6291188
(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344377
(5E)-5-[(2-chlorophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2203940
(5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871487
(5Z)-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6154742

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4972529) is 5-[[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(C=C2SC(=S)N(C)C2=O)c(C)n1-c1ccccc1O.
What is the InChIKey of 5-[[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CJDFQIXZPZCUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S2/c1-10-8-12(9-15-16(21)18(3)17(22)23-15)11(2)19(10)13-6-4-5-7-14(13)20/h4-9,20H,1-3H3.
What are the key properties of 5-[[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 344.46 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4972529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).