[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylhydrazinylidene]ethyl] 4-methyl-1,3-thiazole-5-carboxylate

C15H17N3O4S — CID 141451050

IUPAC[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylhydrazinylidene]ethyl] 4-methyl-1,3-thiazole-5-carboxylate
SMILESCOc1cccc(CN/N=C/COC(=O)c2scnc2C)c1O
InChIInChI=1S/C15H17N3O4S/c1-10-14(23-9-16-10)15(20)22-7-6-17-18-8-11-4-3-5-12(21-2)13(11)19/h3-6,9,18-19H,7-8H2,1-2H3/b17-6+
InChIKeyAFGINMTXRONRML-UBKPWBPPSA-N
MW335.39 g/mol
LogP2.10
Rot. Bonds7

About [(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylhydrazinylidene]ethyl] 4-methyl-1,3-thiazole-5-carboxylate

[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylhydrazinylidene]ethyl] 4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 141451050) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is [(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylhydrazinylidene]ethyl] 4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylhydrazinylidene]ethyl] 4-methyl-1,3-thiazole-5-carboxylate
PubChem CID141451050
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Name[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylhydrazinylidene]ethyl] 4-methyl-1,3-thiazole-5-carboxylate
SMILESCOc1cccc(CN/N=C/COC(=O)c2scnc2C)c1O
InChIInChI=1S/C15H17N3O4S/c1-10-14(23-9-16-10)15(20)22-7-6-17-18-8-11-4-3-5-12(21-2)13(11)19/h3-6,9,18-19H,7-8H2,1-2H3/b17-6+
InChIKeyAFGINMTXRONRML-UBKPWBPPSA-N
XLogP2.10
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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 [(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylhydrazinylidene]ethyl] 4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylhydrazinylidene]ethyl] 4-methyl-1,3-thiazole-5-carboxylate (CID 141451050) is [(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylhydrazinylidene]ethyl] 4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylhydrazinylidene]ethyl] 4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylhydrazinylidene]ethyl] 4-methyl-1,3-thiazole-5-carboxylate is COc1cccc(CN/N=C/COC(=O)c2scnc2C)c1O.
What is the InChIKey of [(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylhydrazinylidene]ethyl] 4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is AFGINMTXRONRML-UBKPWBPPSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-10-14(23-9-16-10)15(20)22-7-6-17-18-8-11-4-3-5-12(21-2)13(11)19/h3-6,9,18-19H,7-8H2,1-2H3/b17-6+.
What are the key properties of [(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylhydrazinylidene]ethyl] 4-methyl-1,3-thiazole-5-carboxylate?
[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylhydrazinylidene]ethyl] 4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 335.39 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylhydrazinylidene]ethyl] 4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 141451050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).