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

C25H21N3O3S — CID 168578714

IUPAC[2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] benzoate
SMILESCCOc1cc(C=NNc2nc(-c3ccccc3)cs2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C25H21N3O3S/c1-2-30-23-15-18(13-14-22(23)31-24(29)20-11-7-4-8-12-20)16-26-28-25-27-21(17-32-25)19-9-5-3-6-10-19/h3-17H,2H2,1H3,(H,27,28)
InChIKeyLYUFHEIWIYUAGH-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.87
Rot. Bonds8

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

[2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 168578714) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is [2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] benzoate
PubChem CID168578714
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name[2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] benzoate
SMILESCCOc1cc(C=NNc2nc(-c3ccccc3)cs2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C25H21N3O3S/c1-2-30-23-15-18(13-14-22(23)31-24(29)20-11-7-4-8-12-20)16-26-28-25-27-21(17-32-25)19-9-5-3-6-10-19/h3-17H,2H2,1H3,(H,27,28)
InChIKeyLYUFHEIWIYUAGH-UHFFFAOYSA-N
XLogP5.87
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] benzoate
CID 42421360
[2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 168578713
[2-ethoxy-4-[(Z)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
CID 126204331
2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 2845141
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579187
N-[(Z)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 27277479
N-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576876
N-[(4-ethoxy-3-methylphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577238
N-[(3,4-diethoxy-5-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578906
ethyl 2-[2-ethoxy-6-iodo-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168578386
[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 168627267
[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 73384910

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] benzoate (CID 168578714) is [2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] benzoate is CCOc1cc(C=NNc2nc(-c3ccccc3)cs2)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is LYUFHEIWIYUAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-2-30-23-15-18(13-14-22(23)31-24(29)20-11-7-4-8-12-20)16-26-28-25-27-21(17-32-25)19-9-5-3-6-10-19/h3-17H,2H2,1H3,(H,27,28).
What are the key properties of [2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] benzoate?
[2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 443.53 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 168578714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).