methyl 4-[(E)-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate

C19H17N3O2S — CID 5339403

IUPACmethyl 4-[(E)-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/Nc2nc(-c3ccc(C)cc3)cs2)cc1
InChIInChI=1S/C19H17N3O2S/c1-13-3-7-15(8-4-13)17-12-25-19(21-17)22-20-11-14-5-9-16(10-6-14)18(23)24-2/h3-12H,1-2H3,(H,21,22)/b20-11+
InChIKeyIMTMCCPADKVNFT-RGVLZGJSSA-N
MW351.43 g/mol
LogP4.35
Rot. Bonds5

About methyl 4-[(E)-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate

methyl 4-[(E)-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate (PubChem CID 5339403) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is methyl 4-[(E)-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate
PubChem CID5339403
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Namemethyl 4-[(E)-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/Nc2nc(-c3ccc(C)cc3)cs2)cc1
InChIInChI=1S/C19H17N3O2S/c1-13-3-7-15(8-4-13)17-12-25-19(21-17)22-20-11-14-5-9-16(10-6-14)18(23)24-2/h3-12H,1-2H3,(H,21,22)/b20-11+
InChIKeyIMTMCCPADKVNFT-RGVLZGJSSA-N
XLogP4.35
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 4-[(E)-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(E)-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate (CID 5339403) is methyl 4-[(E)-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(/C=N/Nc2nc(-c3ccc(C)cc3)cs2)cc1.
What is the InChIKey of methyl 4-[(E)-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate?
The InChIKey is IMTMCCPADKVNFT-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-13-3-7-15(8-4-13)17-12-25-19(21-17)22-20-11-14-5-9-16(10-6-14)18(23)24-2/h3-12H,1-2H3,(H,21,22)/b20-11+.
What are the key properties of methyl 4-[(E)-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate?
methyl 4-[(E)-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate has a molecular weight of 351.43 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 5339403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).