N-[(5E)-5-[(4-acetamidophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide

C18H14N4O3S2 — CID 6446935

IUPACN-[(5E)-5-[(4-acetamidophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
SMILESCC(=O)Nc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccncc3)C2=O)cc1
InChIInChI=1S/C18H14N4O3S2/c1-11(23)20-14-4-2-12(3-5-14)10-15-17(25)22(18(26)27-15)21-16(24)13-6-8-19-9-7-13/h2-10H,1H3,(H,20,23)(H,21,24)/b15-10+
InChIKeyWFEACANRWOTTGE-XNTDXEJSSA-N
MW398.47 g/mol
LogP2.59
Rot. Bonds4

About N-[(5E)-5-[(4-acetamidophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide

N-[(5E)-5-[(4-acetamidophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide (PubChem CID 6446935) has the molecular formula C18H14N4O3S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is N-[(5E)-5-[(4-acetamidophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(5E)-5-[(4-acetamidophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
PubChem CID6446935
Molecular FormulaC18H14N4O3S2
Molecular Weight398.47 g/mol
Exact Mass398.05
IUPAC NameN-[(5E)-5-[(4-acetamidophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
SMILESCC(=O)Nc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccncc3)C2=O)cc1
InChIInChI=1S/C18H14N4O3S2/c1-11(23)20-14-4-2-12(3-5-14)10-15-17(25)22(18(26)27-15)21-16(24)13-6-8-19-9-7-13/h2-10H,1H3,(H,20,23)(H,21,24)/b15-10+
InChIKeyWFEACANRWOTTGE-XNTDXEJSSA-N
XLogP2.59
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.59
H-Bond Donors ≤ 52
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

N-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 1274211
N-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 135652139
N-[(5Z)-4-oxo-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 50739930
4-tert-butyl-N-[5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 71952533
4-nitro-N-[(5E)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6348711
N-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 1365542
N-[4-[(5E)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 34886517
N-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 19176652
N-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1498764
2-[3-[(E)-[4-oxo-3-(pyridine-4-carbonylamino)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862418
N-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 2042648
N-[(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 2043114

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[(4-acetamidophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(5E)-5-[(4-acetamidophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide (CID 6446935) is N-[(5E)-5-[(4-acetamidophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(5E)-5-[(4-acetamidophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(5E)-5-[(4-acetamidophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide is CC(=O)Nc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccncc3)C2=O)cc1.
What is the InChIKey of N-[(5E)-5-[(4-acetamidophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide?
The InChIKey is WFEACANRWOTTGE-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H14N4O3S2/c1-11(23)20-14-4-2-12(3-5-14)10-15-17(25)22(18(26)27-15)21-16(24)13-6-8-19-9-7-13/h2-10H,1H3,(H,20,23)(H,21,24)/b15-10+.
What are the key properties of N-[(5E)-5-[(4-acetamidophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide?
N-[(5E)-5-[(4-acetamidophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide has a molecular weight of 398.47 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-5-[(4-acetamidophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 6446935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).