(2E)-2-[(E)-(4-acetyl-5-methyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one

C17H16N4O2S — CID 135513334

IUPAC(2E)-2-[(E)-(4-acetyl-5-methyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
SMILESCC(=O)c1cc(/C=N/N=C2/SCC(=O)N2c2ccccc2)[nH]c1C
InChIInChI=1S/C17H16N4O2S/c1-11-15(12(2)22)8-13(19-11)9-18-20-17-21(16(23)10-24-17)14-6-4-3-5-7-14/h3-9,19H,10H2,1-2H3/b18-9+,20-17+
InChIKeyRIRLOEIJEBODQL-LFTSRSDUSA-N
MW340.41 g/mol
LogP3.00
Rot. Bonds4

About (2E)-2-[(E)-(4-acetyl-5-methyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one

(2E)-2-[(E)-(4-acetyl-5-methyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one (PubChem CID 135513334) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is (2E)-2-[(E)-(4-acetyl-5-methyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-2-[(E)-(4-acetyl-5-methyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
PubChem CID135513334
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name(2E)-2-[(E)-(4-acetyl-5-methyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
SMILESCC(=O)c1cc(/C=N/N=C2/SCC(=O)N2c2ccccc2)[nH]c1C
InChIInChI=1S/C17H16N4O2S/c1-11-15(12(2)22)8-13(19-11)9-18-20-17-21(16(23)10-24-17)14-6-4-3-5-7-14/h3-9,19H,10H2,1-2H3/b18-9+,20-17+
InChIKeyRIRLOEIJEBODQL-LFTSRSDUSA-N
XLogP3.00
TPSA77.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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)-2-[(E)-(4-acetyl-5-methyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-2-[(E)-(4-acetyl-5-methyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one (CID 135513334) is (2E)-2-[(E)-(4-acetyl-5-methyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-2-[(E)-(4-acetyl-5-methyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-2-[(E)-(4-acetyl-5-methyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one is CC(=O)c1cc(/C=N/N=C2/SCC(=O)N2c2ccccc2)[nH]c1C.
What is the InChIKey of (2E)-2-[(E)-(4-acetyl-5-methyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one?
The InChIKey is RIRLOEIJEBODQL-LFTSRSDUSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-11-15(12(2)22)8-13(19-11)9-18-20-17-21(16(23)10-24-17)14-6-4-3-5-7-14/h3-9,19H,10H2,1-2H3/b18-9+,20-17+.
What are the key properties of (2E)-2-[(E)-(4-acetyl-5-methyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one?
(2E)-2-[(E)-(4-acetyl-5-methyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one has a molecular weight of 340.41 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-(4-acetyl-5-methyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 135513334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).