(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H16N2O3S2 — CID 126204201

IUPAC(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)cc1O
InChIInChI=1S/C17H16N2O3S2/c1-10-4-5-11(2)18(10)19-16(21)15(24-17(19)23)9-12-6-7-14(22-3)13(20)8-12/h4-9,20H,1-3H3/b15-9+
InChIKeySYSAFRPLMXMNJK-OQLLNIDSSA-N
MW360.46 g/mol
LogP3.36
Rot. Bonds3

About (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126204201) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126204201
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC Name(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)cc1O
InChIInChI=1S/C17H16N2O3S2/c1-10-4-5-11(2)18(10)19-16(21)15(24-17(19)23)9-12-6-7-14(22-3)13(20)8-12/h4-9,20H,1-3H3/b15-9+
InChIKeySYSAFRPLMXMNJK-OQLLNIDSSA-N
XLogP3.36
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidine-2,5-dione
CID 1489797
(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126203477
(5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126207284
2-[4-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 126210834
5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3902857
(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126206540
(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2243877
N-[(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 19176717
3-(4-fluorophenyl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2938737
(5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354410
(5Z)-3-[4-(dimethylamino)phenyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719667
2-[4-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 1494142

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126204201) is (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)cc1O.
What is the InChIKey of (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SYSAFRPLMXMNJK-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c1-10-4-5-11(2)18(10)19-16(21)15(24-17(19)23)9-12-6-7-14(22-3)13(20)8-12/h4-9,20H,1-3H3/b15-9+.
What are the key properties of (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 360.46 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126204201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).