3-but-2-enyl-5-methylidene-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one

C12H14N4O2S2 — CID 173359962

IUPAC3-but-2-enyl-5-methylidene-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
SMILESC=C1SC(=NN=C2SCC(=O)N2C)N(CC=CC)C1=O
InChIInChI=1S/C12H14N4O2S2/c1-4-5-6-16-10(18)8(2)20-12(16)14-13-11-15(3)9(17)7-19-11/h4-5H,2,6-7H2,1,3H3
InChIKeyOLTQYULTZSXPND-UHFFFAOYSA-N
MW310.40 g/mol
LogP1.48
Rot. Bonds3

About 3-but-2-enyl-5-methylidene-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one

3-but-2-enyl-5-methylidene-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 173359962) has the molecular formula C12H14N4O2S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-but-2-enyl-5-methylidene-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-but-2-enyl-5-methylidene-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID173359962
Molecular FormulaC12H14N4O2S2
Molecular Weight310.40 g/mol
Exact Mass310.06
IUPAC Name3-but-2-enyl-5-methylidene-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
SMILESC=C1SC(=NN=C2SCC(=O)N2C)N(CC=CC)C1=O
InChIInChI=1S/C12H14N4O2S2/c1-4-5-6-16-10(18)8(2)20-12(16)14-13-11-15(3)9(17)7-19-11/h4-5H,2,6-7H2,1,3H3
InChIKeyOLTQYULTZSXPND-UHFFFAOYSA-N
XLogP1.48
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-but-2-enyl]-2-methylidene-1,3-thiazolidin-4-one
CID 143676783
methane;5-methyl-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;phosphoric acid
CID 173425059
1-but-2-enylpyrrolidine-2,5-dione
CID 70609957
(2E)-5-(hydroxymethyl)-2-[(E)-(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-3-(2-methylprop-2-enyl)-1,3-thiazolidin-4-one
CID 19802678
3-but-2-enyl-5,5-dimethyl-1,3-thiazolidine-2,4-dione
CID 71323453
2-methylidene-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 123730959
(2E)-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
CID 10560945
2-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetaldehyde
CID 142577094
1-methyl-3-[(Z)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]thiourea
CID 5487510
1-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]-3-prop-1-ynylthiourea
CID 54168787
1,3-bis(but-2-enyl)-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 54557283
1-but-2-enyl-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione
CID 174837120

Frequently Asked Questions

What is the IUPAC name of 3-but-2-enyl-5-methylidene-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 3-but-2-enyl-5-methylidene-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one (CID 173359962) is 3-but-2-enyl-5-methylidene-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-but-2-enyl-5-methylidene-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-but-2-enyl-5-methylidene-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one is C=C1SC(=NN=C2SCC(=O)N2C)N(CC=CC)C1=O.
What is the InChIKey of 3-but-2-enyl-5-methylidene-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is OLTQYULTZSXPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S2/c1-4-5-6-16-10(18)8(2)20-12(16)14-13-11-15(3)9(17)7-19-11/h4-5H,2,6-7H2,1,3H3.
What are the key properties of 3-but-2-enyl-5-methylidene-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
3-but-2-enyl-5-methylidene-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 310.40 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-enyl-5-methylidene-2-[(3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 173359962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).