N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide

C16H11N3O2S2 — CID 1274205

IUPACN-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
SMILESO=C(NN1C(=O)/C(=C/c2ccccc2)SC1=S)c1ccncc1
InChIInChI=1S/C16H11N3O2S2/c20-14(12-6-8-17-9-7-12)18-19-15(21)13(23-16(19)22)10-11-4-2-1-3-5-11/h1-10H,(H,18,20)/b13-10-
InChIKeyPJEQQFYYSRRNJI-RAXLEYEMSA-N
MW341.42 g/mol
LogP2.63
Rot. Bonds3

About N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide

N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide (PubChem CID 1274205) has the molecular formula C16H11N3O2S2 and a molecular weight of 341.42 g/mol. Its IUPAC name is N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
PubChem CID1274205
Molecular FormulaC16H11N3O2S2
Molecular Weight341.42 g/mol
Exact Mass341.03
IUPAC NameN-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
SMILESO=C(NN1C(=O)/C(=C/c2ccccc2)SC1=S)c1ccncc1
InChIInChI=1S/C16H11N3O2S2/c20-14(12-6-8-17-9-7-12)18-19-15(21)13(23-16(19)22)10-11-4-2-1-3-5-11/h1-10H,(H,18,20)/b13-10-
InChIKeyPJEQQFYYSRRNJI-RAXLEYEMSA-N
XLogP2.63
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.63
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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Related Compounds

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CID 4472
Acetylisoniazid
CID 71602
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CID 9554862
Isonicotinic acid, cinnamylidenehydrazide
CID 6862358
N'-(4-fluorobenzylidene)isonicotinohydrazide
CID 6861407
1,2-Diisonicotinoylhydrazine
CID 72489
N'-isonicotinoylbenzenesulfonohydrazide
CID 468603
N'-Isonicotinoylbenzohydrazide
CID 569538
(Z)-3-phenethyl-5-(pyridin-3-ylmethylene)-2-thioxothiazolidin-4-one
CID 2241090
Benzoic (4-pyridylmethylene)hydrazide
CID 6862726
Benzoic (3-pyridylmethylene)hydrazide
CID 6870931

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide (CID 1274205) is N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide is O=C(NN1C(=O)/C(=C/c2ccccc2)SC1=S)c1ccncc1.
What is the InChIKey of N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide?
The InChIKey is PJEQQFYYSRRNJI-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H11N3O2S2/c20-14(12-6-8-17-9-7-12)18-19-15(21)13(23-16(19)22)10-11-4-2-1-3-5-11/h1-10H,(H,18,20)/b13-10-.
What are the key properties of N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide?
N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide has a molecular weight of 341.42 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 1274205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).