(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

C12H16N4O3S2 — CID 19802678

IUPAC(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
SMILESC=C(C)CN1C(=O)C(CO)S/C1=N/N=C1/SCC(=O)N1C
InChIInChI=1S/C12H16N4O3S2/c1-7(2)4-16-10(19)8(5-17)21-12(16)14-13-11-15(3)9(18)6-20-11/h8,17H,1,4-6H2,2-3H3/b13-11+,14-12+
InChIKeyLTTFQDYBICLTLJ-PHEQNACWSA-N
MW328.42 g/mol
LogP0.33
Rot. Bonds4

About (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

(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 (PubChem CID 19802678) has the molecular formula C12H16N4O3S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID19802678
Molecular FormulaC12H16N4O3S2
Molecular Weight328.42 g/mol
Exact Mass328.07
IUPAC Name(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
SMILESC=C(C)CN1C(=O)C(CO)S/C1=N/N=C1/SCC(=O)N1C
InChIInChI=1S/C12H16N4O3S2/c1-7(2)4-16-10(19)8(5-17)21-12(16)14-13-11-15(3)9(18)6-20-11/h8,17H,1,4-6H2,2-3H3/b13-11+,14-12+
InChIKeyLTTFQDYBICLTLJ-PHEQNACWSA-N
XLogP0.33
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)CN1C(=O)C(CO)S/C1=N/N=C1/SCC(=O)N1C.
What is the InChIKey of (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?
The InChIKey is LTTFQDYBICLTLJ-PHEQNACWSA-N. The full InChI is InChI=1S/C12H16N4O3S2/c1-7(2)4-16-10(19)8(5-17)21-12(16)14-13-11-15(3)9(18)6-20-11/h8,17H,1,4-6H2,2-3H3/b13-11+,14-12+.
What are the key properties of (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?
(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 has a molecular weight of 328.42 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 19802678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).