N'-[2-[(5S)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]-4-methylbenzohydrazide

C20H19N3O3S2 — CID 40963331

IUPACN'-[2-[(5S)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]-4-methylbenzohydrazide
SMILESCc1ccc(C(=O)NNC(=O)C[C@@H]2SC(=S)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C20H19N3O3S2/c1-13-7-9-15(10-8-13)18(25)22-21-17(24)11-16-19(26)23(20(27)28-16)12-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,21,24)(H,22,25)/t16-/m0/s1
InChIKeyGBXYXRBZZRDFGZ-INIZCTEOSA-N
MW413.52 g/mol
LogP2.58
Rot. Bonds5

About N'-[2-[(5S)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]-4-methylbenzohydrazide

N'-[2-[(5S)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]-4-methylbenzohydrazide (PubChem CID 40963331) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is N'-[2-[(5S)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]-4-methylbenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(5S)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]-4-methylbenzohydrazide
PubChem CID40963331
Molecular FormulaC20H19N3O3S2
Molecular Weight413.52 g/mol
Exact Mass413.09
IUPAC NameN'-[2-[(5S)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]-4-methylbenzohydrazide
SMILESCc1ccc(C(=O)NNC(=O)C[C@@H]2SC(=S)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C20H19N3O3S2/c1-13-7-9-15(10-8-13)18(25)22-21-17(24)11-16-19(26)23(20(27)28-16)12-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,21,24)(H,22,25)/t16-/m0/s1
InChIKeyGBXYXRBZZRDFGZ-INIZCTEOSA-N
XLogP2.58
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', '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

3-benzyl-5-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 14899446
ethyl 2-[[2-[(5R)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 40910439
2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-N-(3-methoxyphenyl)acetamide
CID 18891962
2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-N-(4-methylphenyl)acetamide
CID 18892023
2-[(5R)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 41282046
2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
CID 72712458
N'-[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]benzohydrazide
CID 27350767
N-benzyl-4-[2-(4-methylbenzoyl)hydrazinyl]-4-oxobutanamide
CID 3334492
(5S)-3-benzyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40829971
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-methylbenzoate
CID 2506262
N'-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-4-methylbenzohydrazide
CID 2672371
N-(4-ethoxyphenyl)-2-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
CID 18891991

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(5S)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]-4-methylbenzohydrazide?
The IUPAC name of N'-[2-[(5S)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]-4-methylbenzohydrazide (CID 40963331) is N'-[2-[(5S)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]-4-methylbenzohydrazide.
What is the SMILES notation for N'-[2-[(5S)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]-4-methylbenzohydrazide?
The canonical SMILES for N'-[2-[(5S)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]-4-methylbenzohydrazide is Cc1ccc(C(=O)NNC(=O)C[C@@H]2SC(=S)N(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of N'-[2-[(5S)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]-4-methylbenzohydrazide?
The InChIKey is GBXYXRBZZRDFGZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c1-13-7-9-15(10-8-13)18(25)22-21-17(24)11-16-19(26)23(20(27)28-16)12-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,21,24)(H,22,25)/t16-/m0/s1.
What are the key properties of N'-[2-[(5S)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]-4-methylbenzohydrazide?
N'-[2-[(5S)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]-4-methylbenzohydrazide has a molecular weight of 413.52 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(5S)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]-4-methylbenzohydrazide is sourced from PubChem (CID 40963331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).