(5Z)-3-methyl-2-methylimino-5-[(3-phenyl-1-propanoylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one

C18H18N4O2S — CID 1231549

IUPAC(5Z)-3-methyl-2-methylimino-5-[(3-phenyl-1-propanoylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCCC(=O)n1cc(/C=C2\S/C(=N/C)N(C)C2=O)c(-c2ccccc2)n1
InChIInChI=1S/C18H18N4O2S/c1-4-15(23)22-11-13(16(20-22)12-8-6-5-7-9-12)10-14-17(24)21(3)18(19-2)25-14/h5-11H,4H2,1-3H3/b14-10-,19-18+
InChIKeyANKKPNCCUUCQET-YUYVXPFWSA-N
MW354.44 g/mol
LogP3.13
Rot. Bonds3

About (5Z)-3-methyl-2-methylimino-5-[(3-phenyl-1-propanoylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one

(5Z)-3-methyl-2-methylimino-5-[(3-phenyl-1-propanoylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 1231549) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is (5Z)-3-methyl-2-methylimino-5-[(3-phenyl-1-propanoylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-methyl-2-methylimino-5-[(3-phenyl-1-propanoylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID1231549
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name(5Z)-3-methyl-2-methylimino-5-[(3-phenyl-1-propanoylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCCC(=O)n1cc(/C=C2\S/C(=N/C)N(C)C2=O)c(-c2ccccc2)n1
InChIInChI=1S/C18H18N4O2S/c1-4-15(23)22-11-13(16(20-22)12-8-6-5-7-9-12)10-14-17(24)21(3)18(19-2)25-14/h5-11H,4H2,1-3H3/b14-10-,19-18+
InChIKeyANKKPNCCUUCQET-YUYVXPFWSA-N
XLogP3.13
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.13
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 (5Z)-3-methyl-2-methylimino-5-[(3-phenyl-1-propanoylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-methyl-2-methylimino-5-[(3-phenyl-1-propanoylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one (CID 1231549) is (5Z)-3-methyl-2-methylimino-5-[(3-phenyl-1-propanoylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-methyl-2-methylimino-5-[(3-phenyl-1-propanoylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-methyl-2-methylimino-5-[(3-phenyl-1-propanoylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one is CCC(=O)n1cc(/C=C2\S/C(=N/C)N(C)C2=O)c(-c2ccccc2)n1.
What is the InChIKey of (5Z)-3-methyl-2-methylimino-5-[(3-phenyl-1-propanoylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is ANKKPNCCUUCQET-YUYVXPFWSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-4-15(23)22-11-13(16(20-22)12-8-6-5-7-9-12)10-14-17(24)21(3)18(19-2)25-14/h5-11H,4H2,1-3H3/b14-10-,19-18+.
What are the key properties of (5Z)-3-methyl-2-methylimino-5-[(3-phenyl-1-propanoylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-3-methyl-2-methylimino-5-[(3-phenyl-1-propanoylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 354.44 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-methyl-2-methylimino-5-[(3-phenyl-1-propanoylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 1231549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).