2-[(2E)-2-[(E)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid

C19H24N4O3S — CID 6078295

IUPAC2-[(2E)-2-[(E)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid
SMILESC=CCN1C(=O)C(CC(=O)O)S/C1=N/N=C/c1ccc(N(CC)CC)cc1
InChIInChI=1S/C19H24N4O3S/c1-4-11-23-18(26)16(12-17(24)25)27-19(23)21-20-13-14-7-9-15(10-8-14)22(5-2)6-3/h4,7-10,13,16H,1,5-6,11-12H2,2-3H3,(H,24,25)/b20-13+,21-19+
InChIKeyVMLINIPTNIGPLU-BSSBVLFISA-N
MW388.49 g/mol
LogP2.83
Rot. Bonds9

About 2-[(2E)-2-[(E)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid

2-[(2E)-2-[(E)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 6078295) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(E)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid
PubChem CID6078295
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name2-[(2E)-2-[(E)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid
SMILESC=CCN1C(=O)C(CC(=O)O)S/C1=N/N=C/c1ccc(N(CC)CC)cc1
InChIInChI=1S/C19H24N4O3S/c1-4-11-23-18(26)16(12-17(24)25)27-19(23)21-20-13-14-7-9-15(10-8-14)22(5-2)6-3/h4,7-10,13,16H,1,5-6,11-12H2,2-3H3,(H,24,25)/b20-13+,21-19+
InChIKeyVMLINIPTNIGPLU-BSSBVLFISA-N
XLogP2.83
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.83
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(E)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-2-[(E)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid (CID 6078295) is 2-[(2E)-2-[(E)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[(E)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-[(E)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid is C=CCN1C(=O)C(CC(=O)O)S/C1=N/N=C/c1ccc(N(CC)CC)cc1.
What is the InChIKey of 2-[(2E)-2-[(E)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is VMLINIPTNIGPLU-BSSBVLFISA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-4-11-23-18(26)16(12-17(24)25)27-19(23)21-20-13-14-7-9-15(10-8-14)22(5-2)6-3/h4,7-10,13,16H,1,5-6,11-12H2,2-3H3,(H,24,25)/b20-13+,21-19+.
What are the key properties of 2-[(2E)-2-[(E)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-2-[(E)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 388.49 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(E)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 6078295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).