(5E)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one

C17H16N4O2S — CID 1252932

IUPAC(5E)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
SMILESC/N=C1\S/C(=C/c2cn(C(C)=O)nc2-c2ccccc2)C(=O)N1C
InChIInChI=1S/C17H16N4O2S/c1-11(22)21-10-13(15(19-21)12-7-5-4-6-8-12)9-14-16(23)20(3)17(18-2)24-14/h4-10H,1-3H3/b14-9+,18-17-
InChIKeyYCLWBTANIRFGDN-QPYPEQPVSA-N
MW340.41 g/mol
LogP2.74
Rot. Bonds2

About (5E)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one

(5E)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one (PubChem CID 1252932) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is (5E)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
PubChem CID1252932
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name(5E)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
SMILESC/N=C1\S/C(=C/c2cn(C(C)=O)nc2-c2ccccc2)C(=O)N1C
InChIInChI=1S/C17H16N4O2S/c1-11(22)21-10-13(15(19-21)12-7-5-4-6-8-12)9-14-16(23)20(3)17(18-2)24-14/h4-10H,1-3H3/b14-9+,18-17-
InChIKeyYCLWBTANIRFGDN-QPYPEQPVSA-N
XLogP2.74
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one (CID 1252932) is (5E)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one is C/N=C1\S/C(=C/c2cn(C(C)=O)nc2-c2ccccc2)C(=O)N1C.
What is the InChIKey of (5E)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one?
The InChIKey is YCLWBTANIRFGDN-QPYPEQPVSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-11(22)21-10-13(15(19-21)12-7-5-4-6-8-12)9-14-16(23)20(3)17(18-2)24-14/h4-10H,1-3H3/b14-9+,18-17-.
What are the key properties of (5E)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one?
(5E)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one has a molecular weight of 340.41 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 1252932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).