(5E)-3-(2-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione

C16H14N2O2S — CID 18836679

IUPAC(5E)-3-(2-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1ccccc1N1C(=O)S/C(=C/c2cccn2C)C1=O
InChIInChI=1S/C16H14N2O2S/c1-11-6-3-4-8-13(11)18-15(19)14(21-16(18)20)10-12-7-5-9-17(12)2/h3-10H,1-2H3/b14-10+
InChIKeyUOERKPBRVJIVOB-GXDHUFHOSA-N
MW298.37 g/mol
LogP3.57
Rot. Bonds2

About (5E)-3-(2-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(2-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 18836679) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is (5E)-3-(2-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(2-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID18836679
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name(5E)-3-(2-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1ccccc1N1C(=O)S/C(=C/c2cccn2C)C1=O
InChIInChI=1S/C16H14N2O2S/c1-11-6-3-4-8-13(11)18-15(19)14(21-16(18)20)10-12-7-5-9-17(12)2/h3-10H,1-2H3/b14-10+
InChIKeyUOERKPBRVJIVOB-GXDHUFHOSA-N
XLogP3.57
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-(2-methylphenyl)-5-[(2-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18836638
(5E)-3-(2-methylphenyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 18836677
(5Z)-3-(2-methylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18809392
(5Z)-5-[(2-chlorophenyl)methylidene]-3-(2-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 7559354
3-(3,4-dichlorophenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4762505
(5E)-3-(3,4-dichlorophenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 7730111
N-(2-methylphenyl)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126110129
(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 18836720
5-[(1-methylpyrrol-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 2938351
(5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6531985
(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-(2,3-dimethylphenyl)-1,3-thiazolidine-2,4-dione
CID 18839798
(5E)-3-(2,3-dimethylphenyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 18839786

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(2-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 18836679) is (5E)-3-(2-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(2-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(2-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is Cc1ccccc1N1C(=O)S/C(=C/c2cccn2C)C1=O.
What is the InChIKey of (5E)-3-(2-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is UOERKPBRVJIVOB-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-11-6-3-4-8-13(11)18-15(19)14(21-16(18)20)10-12-7-5-9-17(12)2/h3-10H,1-2H3/b14-10+.
What are the key properties of (5E)-3-(2-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(2-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 298.37 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18836679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).