2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide

C18H15N3O2S2 — CID 1338143

IUPAC2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide
SMILESCc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cccnc3)C2=O)cc1
InChIInChI=1S/C18H15N3O2S2/c1-12-4-6-13(7-5-12)9-15-17(23)21(18(24)25-15)11-16(22)20-14-3-2-8-19-10-14/h2-10H,11H2,1H3,(H,20,22)/b15-9-
InChIKeyOWXREVNYKLZXII-DHDCSXOGSA-N
MW369.47 g/mol
LogP3.23
Rot. Bonds4

About 2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide

2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide (PubChem CID 1338143) has the molecular formula C18H15N3O2S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide
PubChem CID1338143
Molecular FormulaC18H15N3O2S2
Molecular Weight369.47 g/mol
Exact Mass369.06
IUPAC Name2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide
SMILESCc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cccnc3)C2=O)cc1
InChIInChI=1S/C18H15N3O2S2/c1-12-4-6-13(7-5-12)9-15-17(23)21(18(24)25-15)11-16(22)20-14-3-2-8-19-10-14/h2-10H,11H2,1H3,(H,20,22)/b15-9-
InChIKeyOWXREVNYKLZXII-DHDCSXOGSA-N
XLogP3.23
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
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 2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide?
The IUPAC name of 2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide (CID 1338143) is 2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide?
The canonical SMILES for 2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide is Cc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cccnc3)C2=O)cc1.
What is the InChIKey of 2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide?
The InChIKey is OWXREVNYKLZXII-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H15N3O2S2/c1-12-4-6-13(7-5-12)9-15-17(23)21(18(24)25-15)11-16(22)20-14-3-2-8-19-10-14/h2-10H,11H2,1H3,(H,20,22)/b15-9-.
What are the key properties of 2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide?
2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide has a molecular weight of 369.47 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide is sourced from PubChem (CID 1338143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).