N'-[2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbohydrazide

C20H16N4O3S2 — CID 6531538

IUPACN'-[2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbohydrazide
SMILESO=C(CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)NNC(=O)c1cccnc1
InChIInChI=1S/C20H16N4O3S2/c25-17(22-23-18(26)15-9-5-11-21-12-15)13-24-19(27)16(29-20(24)28)10-4-8-14-6-2-1-3-7-14/h1-12H,13H2,(H,22,25)(H,23,26)/b8-4+,16-10-
InChIKeyQRNVIEIWTPNBPI-MMPACVFLSA-N
MW424.51 g/mol
LogP2.30
Rot. Bonds5

About N'-[2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbohydrazide

N'-[2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbohydrazide (PubChem CID 6531538) has the molecular formula C20H16N4O3S2 and a molecular weight of 424.51 g/mol. Its IUPAC name is N'-[2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbohydrazide
PubChem CID6531538
Molecular FormulaC20H16N4O3S2
Molecular Weight424.51 g/mol
Exact Mass424.07
IUPAC NameN'-[2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbohydrazide
SMILESO=C(CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)NNC(=O)c1cccnc1
InChIInChI=1S/C20H16N4O3S2/c25-17(22-23-18(26)15-9-5-11-21-12-15)13-24-19(27)16(29-20(24)28)10-4-8-14-6-2-1-3-7-14/h1-12H,13H2,(H,22,25)(H,23,26)/b8-4+,16-10-
InChIKeyQRNVIEIWTPNBPI-MMPACVFLSA-N
XLogP2.30
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.30
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-[4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoyl]-4-hydroxybenzohydrazide
CID 4760280
N-benzyl-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629525
N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbohydrazide
CID 3142981
2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4,5-dihydro-1,3-thiazol-2-yl)acetamide
CID 4760039
N-(4-chlorophenyl)-2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
CID 4760001
4-nitro-N'-[4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 6204696
2-bromo-N'-[3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide
CID 6531572
N'-[6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-3-carbohydrazide
CID 4759669
5-cinnamylidene-3-[6-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4629427
4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-pyridin-2-ylbutanamide
CID 1396291
ethyl 2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate
CID 1383933
N-(2,4-dichlorophenyl)-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 6531517

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbohydrazide?
The IUPAC name of N'-[2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbohydrazide (CID 6531538) is N'-[2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbohydrazide.
What is the SMILES notation for N'-[2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbohydrazide?
The canonical SMILES for N'-[2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbohydrazide is O=C(CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)NNC(=O)c1cccnc1.
What is the InChIKey of N'-[2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbohydrazide?
The InChIKey is QRNVIEIWTPNBPI-MMPACVFLSA-N. The full InChI is InChI=1S/C20H16N4O3S2/c25-17(22-23-18(26)15-9-5-11-21-12-15)13-24-19(27)16(29-20(24)28)10-4-8-14-6-2-1-3-7-14/h1-12H,13H2,(H,22,25)(H,23,26)/b8-4+,16-10-.
What are the key properties of N'-[2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbohydrazide?
N'-[2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbohydrazide has a molecular weight of 424.51 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbohydrazide is sourced from PubChem (CID 6531538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).