methyl (2Z)-2-[(2Z)-3-[(4-methylbenzoyl)amino]-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C22H20N4O5S — CID 46838167

IUPACmethyl (2Z)-2-[(2Z)-3-[(4-methylbenzoyl)amino]-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N\NC(=O)c2ccc(C)cc2)N(NC(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C22H20N4O5S/c1-13-4-8-15(9-5-13)19(28)23-24-22-26(21(30)17(32-22)12-18(27)31-3)25-20(29)16-10-6-14(2)7-11-16/h4-12H,1-3H3,(H,23,28)(H,25,29)/b17-12-,24-22-
InChIKeyJRXUZWFZJMZAKI-QFLUIHSUSA-N
MW452.49 g/mol
LogP2.28
Rot. Bonds5

About methyl (2Z)-2-[(2Z)-3-[(4-methylbenzoyl)amino]-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2Z)-2-[(2Z)-3-[(4-methylbenzoyl)amino]-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 46838167) has the molecular formula C22H20N4O5S and a molecular weight of 452.49 g/mol. Its IUPAC name is methyl (2Z)-2-[(2Z)-3-[(4-methylbenzoyl)amino]-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(2Z)-3-[(4-methylbenzoyl)amino]-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID46838167
Molecular FormulaC22H20N4O5S
Molecular Weight452.49 g/mol
Exact Mass452.12
IUPAC Namemethyl (2Z)-2-[(2Z)-3-[(4-methylbenzoyl)amino]-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N\NC(=O)c2ccc(C)cc2)N(NC(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C22H20N4O5S/c1-13-4-8-15(9-5-13)19(28)23-24-22-26(21(30)17(32-22)12-18(27)31-3)25-20(29)16-10-6-14(2)7-11-16/h4-12H,1-3H3,(H,23,28)(H,25,29)/b17-12-,24-22-
InChIKeyJRXUZWFZJMZAKI-QFLUIHSUSA-N
XLogP2.28
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(2Z)-3-[(4-methylbenzoyl)amino]-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(2Z)-3-[(4-methylbenzoyl)amino]-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 46838167) is methyl (2Z)-2-[(2Z)-3-[(4-methylbenzoyl)amino]-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(2Z)-3-[(4-methylbenzoyl)amino]-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(2Z)-3-[(4-methylbenzoyl)amino]-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1\S/C(=N\NC(=O)c2ccc(C)cc2)N(NC(=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of methyl (2Z)-2-[(2Z)-3-[(4-methylbenzoyl)amino]-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is JRXUZWFZJMZAKI-QFLUIHSUSA-N. The full InChI is InChI=1S/C22H20N4O5S/c1-13-4-8-15(9-5-13)19(28)23-24-22-26(21(30)17(32-22)12-18(27)31-3)25-20(29)16-10-6-14(2)7-11-16/h4-12H,1-3H3,(H,23,28)(H,25,29)/b17-12-,24-22-.
What are the key properties of methyl (2Z)-2-[(2Z)-3-[(4-methylbenzoyl)amino]-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2Z)-2-[(2Z)-3-[(4-methylbenzoyl)amino]-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 452.49 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(2Z)-3-[(4-methylbenzoyl)amino]-2-[(4-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 46838167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).