(5E)-3-(2,3-dimethylphenyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione

C16H13NO2S2 — CID 18839786

IUPAC(5E)-3-(2,3-dimethylphenyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESCc1cccc(N2C(=O)S/C(=C/c3cccs3)C2=O)c1C
InChIInChI=1S/C16H13NO2S2/c1-10-5-3-7-13(11(10)2)17-15(18)14(21-16(17)19)9-12-6-4-8-20-12/h3-9H,1-2H3/b14-9+
InChIKeyMKJSHIRDEKNKNM-NTEUORMPSA-N
MW315.42 g/mol
LogP4.61
Rot. Bonds2

About (5E)-3-(2,3-dimethylphenyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione

(5E)-3-(2,3-dimethylphenyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione (PubChem CID 18839786) has the molecular formula C16H13NO2S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (5E)-3-(2,3-dimethylphenyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(2,3-dimethylphenyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
PubChem CID18839786
Molecular FormulaC16H13NO2S2
Molecular Weight315.42 g/mol
Exact Mass315.04
IUPAC Name(5E)-3-(2,3-dimethylphenyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESCc1cccc(N2C(=O)S/C(=C/c3cccs3)C2=O)c1C
InChIInChI=1S/C16H13NO2S2/c1-10-5-3-7-13(11(10)2)17-15(18)14(21-16(17)19)9-12-6-4-8-20-12/h3-9H,1-2H3/b14-9+
InChIKeyMKJSHIRDEKNKNM-NTEUORMPSA-N
XLogP4.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.61
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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Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2,3-dimethylphenyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(2,3-dimethylphenyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione (CID 18839786) is (5E)-3-(2,3-dimethylphenyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(2,3-dimethylphenyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(2,3-dimethylphenyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione is Cc1cccc(N2C(=O)S/C(=C/c3cccs3)C2=O)c1C.
What is the InChIKey of (5E)-3-(2,3-dimethylphenyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The InChIKey is MKJSHIRDEKNKNM-NTEUORMPSA-N. The full InChI is InChI=1S/C16H13NO2S2/c1-10-5-3-7-13(11(10)2)17-15(18)14(21-16(17)19)9-12-6-4-8-20-12/h3-9H,1-2H3/b14-9+.
What are the key properties of (5E)-3-(2,3-dimethylphenyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
(5E)-3-(2,3-dimethylphenyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione has a molecular weight of 315.42 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2,3-dimethylphenyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18839786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).