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

C18H15N3O2S — CID 5331231

IUPACmethyl 4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C18H15N3O2S/c1-23-17(22)15-9-7-13(8-10-15)11-19-21-18-20-16(12-24-18)14-5-3-2-4-6-14/h2-12H,1H3,(H,20,21)/b19-11+
InChIKeyJNGGCUKAMAPQNX-YBFXNURJSA-N
MW337.40 g/mol
LogP4.04
Rot. Bonds5

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

methyl 4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate (PubChem CID 5331231) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is methyl 4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate
PubChem CID5331231
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Namemethyl 4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C18H15N3O2S/c1-23-17(22)15-9-7-13(8-10-15)11-19-21-18-20-16(12-24-18)14-5-3-2-4-6-14/h2-12H,1H3,(H,20,21)/b19-11+
InChIKeyJNGGCUKAMAPQNX-YBFXNURJSA-N
XLogP4.04
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.04
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-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate (CID 5331231) is methyl 4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1.
What is the InChIKey of methyl 4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate?
The InChIKey is JNGGCUKAMAPQNX-YBFXNURJSA-N. The full InChI is InChI=1S/C18H15N3O2S/c1-23-17(22)15-9-7-13(8-10-15)11-19-21-18-20-16(12-24-18)14-5-3-2-4-6-14/h2-12H,1H3,(H,20,21)/b19-11+.
What are the key properties of methyl 4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate?
methyl 4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate has a molecular weight of 337.40 g/mol, XLogP of 4.04, 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-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 5331231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).