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

C19H17N3O3S2 — CID 2286451

IUPAC3-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide
SMILESCOc1ccccc1/C=C1/SC(=S)N(CCC(=O)Nc2cccnc2)C1=O
InChIInChI=1S/C19H17N3O3S2/c1-25-15-7-3-2-5-13(15)11-16-18(24)22(19(26)27-16)10-8-17(23)21-14-6-4-9-20-12-14/h2-7,9,11-12H,8,10H2,1H3,(H,21,23)/b16-11+
InChIKeyTXSKTJXLPVVKOR-LFIBNONCSA-N
MW399.50 g/mol
LogP3.32
Rot. Bonds6

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

3-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide (PubChem CID 2286451) has the molecular formula C19H17N3O3S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 3-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name3-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide
PubChem CID2286451
Molecular FormulaC19H17N3O3S2
Molecular Weight399.50 g/mol
Exact Mass399.07
IUPAC Name3-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide
SMILESCOc1ccccc1/C=C1/SC(=S)N(CCC(=O)Nc2cccnc2)C1=O
InChIInChI=1S/C19H17N3O3S2/c1-25-15-7-3-2-5-13(15)11-16-18(24)22(19(26)27-16)10-8-17(23)21-14-6-4-9-20-12-14/h2-7,9,11-12H,8,10H2,1H3,(H,21,23)/b16-11+
InChIKeyTXSKTJXLPVVKOR-LFIBNONCSA-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

3-(2-methoxyphenyl)-N-3-pyridinylacrylamide
CID 895797
(E)-N-(2-chloropyridin-3-yl)-3-(2-methoxyphenyl)prop-2-enamide
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(E)-2-cyano-3-(2-propoxyphenyl)-N-pyridin-3-ylprop-2-enamide
CID 1969673
4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylbutanamide
CID 2313778
2-methoxy-N-[3-oxo-3-(pyridin-3-ylamino)propyl]benzamide
CID 2470424
(E)-3-(2-methoxyphenyl)-N-(2-pyridin-2-ylethyl)prop-2-enamide
CID 6215469
(Z)-5-(4-(allyloxy)benzylidene)-2-(pyridin-3-ylamino)thiazol-4(5H)-one
CID 135538580
2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-pyridin-3-ylacetamide
CID 1371413
(5Z)-5-[[4-(2-pyridin-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 15717185
2H-1-Benzopyran-3-carboxamide, N-3-pyridinyl-
CID 55151
(Z)-5-(4-(2-(5-Ethylpyridin-2-yl)ethoxy)benzylidene)thiazolidine-2,4-dione
CID 10937126
5-(4-(2-(5-Ethylpyridin-2-yl)ethoxy)benzylidene)thiazolidine-2,4-dione
CID 53394892

Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide?
The IUPAC name of 3-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide (CID 2286451) is 3-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide.
What is the SMILES notation for 3-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide?
The canonical SMILES for 3-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide is COc1ccccc1/C=C1/SC(=S)N(CCC(=O)Nc2cccnc2)C1=O.
What is the InChIKey of 3-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide?
The InChIKey is TXSKTJXLPVVKOR-LFIBNONCSA-N. The full InChI is InChI=1S/C19H17N3O3S2/c1-25-15-7-3-2-5-13(15)11-16-18(24)22(19(26)27-16)10-8-17(23)21-14-6-4-9-20-12-14/h2-7,9,11-12H,8,10H2,1H3,(H,21,23)/b16-11+.
What are the key properties of 3-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide?
3-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide 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 3-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide is sourced from PubChem (CID 2286451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).