(5E)-3-benzyl-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C15H13N3OS2 — CID 19580441

IUPAC(5E)-3-benzyl-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCn1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cn1
InChIInChI=1S/C15H13N3OS2/c1-17-9-12(8-16-17)7-13-14(19)18(15(20)21-13)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3/b13-7+
InChIKeyQLULRUVWBJXNFK-NTUHNPAUSA-N
MW315.42 g/mol
LogP2.82
Rot. Bonds3

About (5E)-3-benzyl-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-benzyl-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 19580441) has the molecular formula C15H13N3OS2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-benzyl-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID19580441
Molecular FormulaC15H13N3OS2
Molecular Weight315.42 g/mol
Exact Mass315.05
IUPAC Name(5E)-3-benzyl-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCn1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cn1
InChIInChI=1S/C15H13N3OS2/c1-17-9-12(8-16-17)7-13-14(19)18(15(20)21-13)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3/b13-7+
InChIKeyQLULRUVWBJXNFK-NTUHNPAUSA-N
XLogP2.82
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-benzyl-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 19580441) is (5E)-3-benzyl-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-benzyl-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-benzyl-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cn1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cn1.
What is the InChIKey of (5E)-3-benzyl-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QLULRUVWBJXNFK-NTUHNPAUSA-N. The full InChI is InChI=1S/C15H13N3OS2/c1-17-9-12(8-16-17)7-13-14(19)18(15(20)21-13)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3/b13-7+.
What are the key properties of (5E)-3-benzyl-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-benzyl-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 315.42 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-benzyl-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 19580441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).