3-[(dimethylamino)methyl]-5-[(3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C14H16N2O2S — CID 3107769

IUPAC3-[(dimethylamino)methyl]-5-[(3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cccc(C=C2SC(=O)N(CN(C)C)C2=O)c1
InChIInChI=1S/C14H16N2O2S/c1-10-5-4-6-11(7-10)8-12-13(17)16(9-15(2)3)14(18)19-12/h4-8H,9H2,1-3H3
InChIKeyMQPPTESFWSNYNI-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.55
Rot. Bonds3

About 3-[(dimethylamino)methyl]-5-[(3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

3-[(dimethylamino)methyl]-5-[(3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 3107769) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-5-[(3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-5-[(3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID3107769
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name3-[(dimethylamino)methyl]-5-[(3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cccc(C=C2SC(=O)N(CN(C)C)C2=O)c1
InChIInChI=1S/C14H16N2O2S/c1-10-5-4-6-11(7-10)8-12-13(17)16(9-15(2)3)14(18)19-12/h4-8H,9H2,1-3H3
InChIKeyMQPPTESFWSNYNI-UHFFFAOYSA-N
XLogP2.55
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.55
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

3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 2385361
3-[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2385360
(5E)-5-[(3-methylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 1369412
3-ethyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2889628
2-[[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126180518
N-ethyl-N-(2-hydroxyethyl)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 27409993
(5E)-5-[(3-bromophenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 2255129
(5E)-5-[(3-fluorophenyl)methylidene]-3-[(3-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 5373294
5-[(3-fluorophenyl)methylidene]-3-[(3-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 592348
(5Z)-5-[(3-fluorophenyl)methylidene]-3-[(3-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 5284909
(5E)-3-benzyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271216
(5Z)-3-(4-ethylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18836981

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-5-[(3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(dimethylamino)methyl]-5-[(3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 3107769) is 3-[(dimethylamino)methyl]-5-[(3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(dimethylamino)methyl]-5-[(3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(dimethylamino)methyl]-5-[(3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is Cc1cccc(C=C2SC(=O)N(CN(C)C)C2=O)c1.
What is the InChIKey of 3-[(dimethylamino)methyl]-5-[(3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is MQPPTESFWSNYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-10-5-4-6-11(7-10)8-12-13(17)16(9-15(2)3)14(18)19-12/h4-8H,9H2,1-3H3.
What are the key properties of 3-[(dimethylamino)methyl]-5-[(3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
3-[(dimethylamino)methyl]-5-[(3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 276.36 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-5-[(3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3107769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).