N'-[4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoyl]-4-hydroxybenzohydrazide

C23H21N3O4S2 — CID 4760280

IUPACN'-[4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoyl]-4-hydroxybenzohydrazide
SMILESO=C(CCCN1C(=O)C(=CC=Cc2ccccc2)SC1=S)NNC(=O)c1ccc(O)cc1
InChIInChI=1S/C23H21N3O4S2/c27-18-13-11-17(12-14-18)21(29)25-24-20(28)10-5-15-26-22(30)19(32-23(26)31)9-4-8-16-6-2-1-3-7-16/h1-4,6-9,11-14,27H,5,10,15H2,(H,24,28)(H,25,29)
InChIKeyOTTYSUCSKUJKDY-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.39
Rot. Bonds7

About N'-[4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoyl]-4-hydroxybenzohydrazide

N'-[4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoyl]-4-hydroxybenzohydrazide (PubChem CID 4760280) has the molecular formula C23H21N3O4S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is N'-[4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoyl]-4-hydroxybenzohydrazide.

Molecular Properties

Compound NameN'-[4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoyl]-4-hydroxybenzohydrazide
PubChem CID4760280
Molecular FormulaC23H21N3O4S2
Molecular Weight467.57 g/mol
Exact Mass467.10
IUPAC NameN'-[4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoyl]-4-hydroxybenzohydrazide
SMILESO=C(CCCN1C(=O)C(=CC=Cc2ccccc2)SC1=S)NNC(=O)c1ccc(O)cc1
InChIInChI=1S/C23H21N3O4S2/c27-18-13-11-17(12-14-18)21(29)25-24-20(28)10-5-15-26-22(30)19(32-23(26)31)9-4-8-16-6-2-1-3-7-16/h1-4,6-9,11-14,27H,5,10,15H2,(H,24,28)(H,25,29)
InChIKeyOTTYSUCSKUJKDY-UHFFFAOYSA-N
XLogP3.39
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.39
H-Bond Donors ≤ 53
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

4-nitro-N'-[4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 6204696
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
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'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide
CID 6531606
(5Z)-3-(4-oxo-4-phenothiazin-10-ylbutyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6204715
N'-[4-[(5E)-5-[3-[4-(2-benzoylhydrazinyl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 6201463
4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-pyridin-2-ylbutanamide
CID 1396291
N-(4-bromophenyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide
CID 5135551
5-cinnamylidene-3-[4-[4-[3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4760309
N'-[2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbohydrazide
CID 6531538
4-[3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]benzoic acid
CID 1321800
4-[3-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 1321801

Frequently Asked Questions

What is the IUPAC name of N'-[4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoyl]-4-hydroxybenzohydrazide?
The IUPAC name of N'-[4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoyl]-4-hydroxybenzohydrazide (CID 4760280) is N'-[4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoyl]-4-hydroxybenzohydrazide.
What is the SMILES notation for N'-[4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoyl]-4-hydroxybenzohydrazide?
The canonical SMILES for N'-[4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoyl]-4-hydroxybenzohydrazide is O=C(CCCN1C(=O)C(=CC=Cc2ccccc2)SC1=S)NNC(=O)c1ccc(O)cc1.
What is the InChIKey of N'-[4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoyl]-4-hydroxybenzohydrazide?
The InChIKey is OTTYSUCSKUJKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S2/c27-18-13-11-17(12-14-18)21(29)25-24-20(28)10-5-15-26-22(30)19(32-23(26)31)9-4-8-16-6-2-1-3-7-16/h1-4,6-9,11-14,27H,5,10,15H2,(H,24,28)(H,25,29).
What are the key properties of N'-[4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoyl]-4-hydroxybenzohydrazide?
N'-[4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoyl]-4-hydroxybenzohydrazide has a molecular weight of 467.57 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoyl]-4-hydroxybenzohydrazide is sourced from PubChem (CID 4760280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).