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

C19H17N3O3S2 — CID 6201731

IUPAC2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide
SMILESCCOc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cccnc3)C2=O)cc1
InChIInChI=1S/C19H17N3O3S2/c1-2-25-15-7-5-13(6-8-15)10-16-18(24)22(19(26)27-16)12-17(23)21-14-4-3-9-20-11-14/h3-11H,2,12H2,1H3,(H,21,23)/b16-10-
InChIKeyQQSBMRAEIHPQPP-YBEGLDIGSA-N
MW399.50 g/mol
LogP3.32
Rot. Bonds6

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

2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide (PubChem CID 6201731) has the molecular formula C19H17N3O3S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide
PubChem CID6201731
Molecular FormulaC19H17N3O3S2
Molecular Weight399.50 g/mol
Exact Mass399.07
IUPAC Name2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide
SMILESCCOc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cccnc3)C2=O)cc1
InChIInChI=1S/C19H17N3O3S2/c1-2-25-15-7-5-13(6-8-15)10-16-18(24)22(19(26)27-16)12-17(23)21-14-4-3-9-20-11-14/h3-11H,2,12H2,1H3,(H,21,23)/b16-10-
InChIKeyQQSBMRAEIHPQPP-YBEGLDIGSA-N
XLogP3.32
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)acetamide
CID 6201667
2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 7344222
N-(4-bromophenyl)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 6201700
2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 6201661
2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-phenylacetohydrazide
CID 4756756
N-tert-butyl-2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 34886604
N-(4-ethoxyphenyl)-2-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629278
2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 16629272
2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 4757990
methyl 4-[(E)-[4-oxo-3-[4-oxo-4-(pyridin-3-ylamino)butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 1316086
2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide
CID 1353143
2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)acetamide
CID 4756696

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide?
The IUPAC name of 2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide (CID 6201731) is 2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide?
The canonical SMILES for 2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide is CCOc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cccnc3)C2=O)cc1.
What is the InChIKey of 2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide?
The InChIKey is QQSBMRAEIHPQPP-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H17N3O3S2/c1-2-25-15-7-5-13(6-8-15)10-16-18(24)22(19(26)27-16)12-17(23)21-14-4-3-9-20-11-14/h3-11H,2,12H2,1H3,(H,21,23)/b16-10-.
What are the key properties of 2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide?
2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide has a molecular weight of 399.50 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide is sourced from PubChem (CID 6201731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).