3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide

C18H14ClN3O2S2 — CID 1343580

IUPAC3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide
SMILESO=C(CCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)Nc1cccnc1
InChIInChI=1S/C18H14ClN3O2S2/c19-14-6-2-1-4-12(14)10-15-17(24)22(18(25)26-15)9-7-16(23)21-13-5-3-8-20-11-13/h1-6,8,10-11H,7,9H2,(H,21,23)/b15-10+
InChIKeyNGKWEFLVNDHHLM-XNTDXEJSSA-N
MW403.92 g/mol
LogP3.96
Rot. Bonds5

About 3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide

3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide (PubChem CID 1343580) has the molecular formula C18H14ClN3O2S2 and a molecular weight of 403.92 g/mol. Its IUPAC name is 3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide
PubChem CID1343580
Molecular FormulaC18H14ClN3O2S2
Molecular Weight403.92 g/mol
Exact Mass403.02
IUPAC Name3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide
SMILESO=C(CCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)Nc1cccnc1
InChIInChI=1S/C18H14ClN3O2S2/c19-14-6-2-1-4-12(14)10-15-17(24)22(18(25)26-15)9-7-16(23)21-13-5-3-8-20-11-13/h1-6,8,10-11H,7,9H2,(H,21,23)/b15-10+
InChIKeyNGKWEFLVNDHHLM-XNTDXEJSSA-N
XLogP3.96
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.92
LogP ≤ 53.96
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 3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide?
The IUPAC name of 3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide (CID 1343580) is 3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide.
What is the SMILES notation for 3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide?
The canonical SMILES for 3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide is O=C(CCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)Nc1cccnc1.
What is the InChIKey of 3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide?
The InChIKey is NGKWEFLVNDHHLM-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H14ClN3O2S2/c19-14-6-2-1-4-12(14)10-15-17(24)22(18(25)26-15)9-7-16(23)21-13-5-3-8-20-11-13/h1-6,8,10-11H,7,9H2,(H,21,23)/b15-10+.
What are the key properties of 3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide?
3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide has a molecular weight of 403.92 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide is sourced from PubChem (CID 1343580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).