2-methyl-N'-[2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide

C23H21N3O3S2 — CID 4760487

IUPAC2-methyl-N'-[2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide
SMILESCC(=Cc1ccccc1)C=C1SC(=S)N(CC(=O)NNC(=O)c2ccccc2C)C1=O
InChIInChI=1S/C23H21N3O3S2/c1-15(12-17-9-4-3-5-10-17)13-19-22(29)26(23(30)31-19)14-20(27)24-25-21(28)18-11-7-6-8-16(18)2/h3-13H,14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyKKYYXLXXBLFSGV-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.60
Rot. Bonds5

About 2-methyl-N'-[2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide

2-methyl-N'-[2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide (PubChem CID 4760487) has the molecular formula C23H21N3O3S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-methyl-N'-[2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide.

Molecular Properties

Compound Name2-methyl-N'-[2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide
PubChem CID4760487
Molecular FormulaC23H21N3O3S2
Molecular Weight451.57 g/mol
Exact Mass451.10
IUPAC Name2-methyl-N'-[2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide
SMILESCC(=Cc1ccccc1)C=C1SC(=S)N(CC(=O)NNC(=O)c2ccccc2C)C1=O
InChIInChI=1S/C23H21N3O3S2/c1-15(12-17-9-4-3-5-10-17)13-19-22(29)26(23(30)31-19)14-20(27)24-25-21(28)18-11-7-6-8-16(18)2/h3-13H,14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyKKYYXLXXBLFSGV-UHFFFAOYSA-N
XLogP3.60
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.60
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139186948
N-tert-butyl-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 6531799
2-methyl-N-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 3522345
2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 1397228
methyl 2-[(5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1384019
N-(3-methylphenyl)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 2067146
N-(2-bromophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 3599149
N-(4-chlorophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 4760431
4-[[2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 4760445
2-[3-[(5Z)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 6996078
5-(2-methyl-3-phenylprop-2-enylidene)-3-(2-oxo-2-phenothiazin-10-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5114547
4-chloro-N'-[4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 4760386

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N'-[2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide?
The IUPAC name of 2-methyl-N'-[2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide (CID 4760487) is 2-methyl-N'-[2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide.
What is the SMILES notation for 2-methyl-N'-[2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide?
The canonical SMILES for 2-methyl-N'-[2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide is CC(=Cc1ccccc1)C=C1SC(=S)N(CC(=O)NNC(=O)c2ccccc2C)C1=O.
What is the InChIKey of 2-methyl-N'-[2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide?
The InChIKey is KKYYXLXXBLFSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S2/c1-15(12-17-9-4-3-5-10-17)13-19-22(29)26(23(30)31-19)14-20(27)24-25-21(28)18-11-7-6-8-16(18)2/h3-13H,14H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 2-methyl-N'-[2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide?
2-methyl-N'-[2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide has a molecular weight of 451.57 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N'-[2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide is sourced from PubChem (CID 4760487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).