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

C16H11N3O4S2 — CID 135652139

IUPACN-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
SMILESO=C(NN1C(=O)/C(=C\c2ccc(O)c(O)c2)SC1=S)c1ccncc1
InChIInChI=1S/C16H11N3O4S2/c20-11-2-1-9(7-12(11)21)8-13-15(23)19(16(24)25-13)18-14(22)10-3-5-17-6-4-10/h1-8,20-21H,(H,18,22)/b13-8+
InChIKeyWUZQUZWADQBUNP-MDWZMJQESA-N
MW373.42 g/mol
LogP2.04
Rot. Bonds3

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

N-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide (PubChem CID 135652139) has the molecular formula C16H11N3O4S2 and a molecular weight of 373.42 g/mol. Its IUPAC name is N-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
PubChem CID135652139
Molecular FormulaC16H11N3O4S2
Molecular Weight373.42 g/mol
Exact Mass373.02
IUPAC NameN-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
SMILESO=C(NN1C(=O)/C(=C\c2ccc(O)c(O)c2)SC1=S)c1ccncc1
InChIInChI=1S/C16H11N3O4S2/c20-11-2-1-9(7-12(11)21)8-13-15(23)19(16(24)25-13)18-14(22)10-3-5-17-6-4-10/h1-8,20-21H,(H,18,22)/b13-8+
InChIKeyWUZQUZWADQBUNP-MDWZMJQESA-N
XLogP2.04
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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)-4-oxo-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 50739930
N-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybenzamide
CID 6236535
N-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 1365542
N-[(5E)-5-[(4-acetamidophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 6446935
N-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 1274211
N-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 2042648
2-bromo-N-[5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1365672
4-tert-butyl-N-[5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 71952533
2-[3-[(E)-[4-oxo-3-(pyridine-4-carbonylamino)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862418
4-nitro-N-[(5E)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6348711
N-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 19176652
N-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 1397774

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide (CID 135652139) is N-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide is O=C(NN1C(=O)/C(=C\c2ccc(O)c(O)c2)SC1=S)c1ccncc1.
What is the InChIKey of N-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide?
The InChIKey is WUZQUZWADQBUNP-MDWZMJQESA-N. The full InChI is InChI=1S/C16H11N3O4S2/c20-11-2-1-9(7-12(11)21)8-13-15(23)19(16(24)25-13)18-14(22)10-3-5-17-6-4-10/h1-8,20-21H,(H,18,22)/b13-8+.
What are the key properties of N-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide?
N-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide has a molecular weight of 373.42 g/mol, XLogP of 2.04, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 135652139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).