N-[(E)-benzylideneamino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide

C18H16N4O2S — CID 171343681

IUPACN-[(E)-benzylideneamino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(Nc2nc(C(=O)N/N=C/c3ccccc3)cs2)cc1
InChIInChI=1S/C18H16N4O2S/c1-24-15-9-7-14(8-10-15)20-18-21-16(12-25-18)17(23)22-19-11-13-5-3-2-4-6-13/h2-12H,1H3,(H,20,21)(H,22,23)/b19-11+
InChIKeyYVBZHYWMHJQVOT-YBFXNURJSA-N
MW352.42 g/mol
LogP3.66
Rot. Bonds6

About N-[(E)-benzylideneamino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide

N-[(E)-benzylideneamino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide (PubChem CID 171343681) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide
PubChem CID171343681
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC NameN-[(E)-benzylideneamino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(Nc2nc(C(=O)N/N=C/c3ccccc3)cs2)cc1
InChIInChI=1S/C18H16N4O2S/c1-24-15-9-7-14(8-10-15)20-18-21-16(12-25-18)17(23)22-19-11-13-5-3-2-4-6-13/h2-12H,1H3,(H,20,21)(H,22,23)/b19-11+
InChIKeyYVBZHYWMHJQVOT-YBFXNURJSA-N
XLogP3.66
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.66
H-Bond Donors ≤ 52
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 N-[(E)-benzylideneamino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(E)-benzylideneamino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide (CID 171343681) is N-[(E)-benzylideneamino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(E)-benzylideneamino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide is COc1ccc(Nc2nc(C(=O)N/N=C/c3ccccc3)cs2)cc1.
What is the InChIKey of N-[(E)-benzylideneamino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide?
The InChIKey is YVBZHYWMHJQVOT-YBFXNURJSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-24-15-9-7-14(8-10-15)20-18-21-16(12-25-18)17(23)22-19-11-13-5-3-2-4-6-13/h2-12H,1H3,(H,20,21)(H,22,23)/b19-11+.
What are the key properties of N-[(E)-benzylideneamino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide?
N-[(E)-benzylideneamino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide has a molecular weight of 352.42 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 171343681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).