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

C16H13NO2S2 — CID 124663016

IUPAC(5E)-3-benzyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)s1
InChIInChI=1S/C16H13NO2S2/c1-11-7-8-13(20-11)9-14-15(18)17(16(19)21-14)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3/b14-9+
InChIKeyOODBVSINCCLWPI-NTEUORMPSA-N
MW315.42 g/mol
LogP4.29
Rot. Bonds3

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

(5E)-3-benzyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124663016) has the molecular formula C16H13NO2S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-benzyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID124663016
Molecular FormulaC16H13NO2S2
Molecular Weight315.42 g/mol
Exact Mass315.04
IUPAC Name(5E)-3-benzyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)s1
InChIInChI=1S/C16H13NO2S2/c1-11-7-8-13(20-11)9-14-15(18)17(16(19)21-14)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3/b14-9+
InChIKeyOODBVSINCCLWPI-NTEUORMPSA-N
XLogP4.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.29
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

4-[5-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]benzoic acid
CID 123677295
(5Z)-3-benzyl-5-[[5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 88888379
3-benzyl-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1351149
ethyl 2-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2288773
(5Z)-3-benzyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1269046
3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2874189
(5Z)-5-(acridin-9-ylmethylidene)-3-benzyl-1,3-thiazolidine-2,4-dione
CID 87709377
(5Z)-5-benzylidene-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2173083
5-benzylidene-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2901200
(5Z)-3-[(4-methylphenyl)methyl]-5-[(5-naphthalen-2-yloxythiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 177372401
(5E)-3-benzyl-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124663603
(5E)-3-[(4-methylphenyl)methyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124664986

Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-benzyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 124663016) is (5E)-3-benzyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-benzyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-benzyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is Cc1ccc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)s1.
What is the InChIKey of (5E)-3-benzyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is OODBVSINCCLWPI-NTEUORMPSA-N. The full InChI is InChI=1S/C16H13NO2S2/c1-11-7-8-13(20-11)9-14-15(18)17(16(19)21-14)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3/b14-9+.
What are the key properties of (5E)-3-benzyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-benzyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 315.42 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-benzyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124663016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).