2-[N-(2-acetyloxyethyl)-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]anilino]ethyl acetate

C24H26N4O4S — CID 168578092

IUPAC2-[N-(2-acetyloxyethyl)-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]anilino]ethyl acetate
SMILESCC(=O)OCCN(CCOC(C)=O)c1ccc(C=NNc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C24H26N4O4S/c1-18(29)31-14-12-28(13-15-32-19(2)30)22-10-8-20(9-11-22)16-25-27-24-26-23(17-33-24)21-6-4-3-5-7-21/h3-11,16-17H,12-15H2,1-2H3,(H,26,27)
InChIKeyTYNQSDOMVFQEEX-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.19
Rot. Bonds11

About 2-[N-(2-acetyloxyethyl)-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]anilino]ethyl acetate

2-[N-(2-acetyloxyethyl)-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]anilino]ethyl acetate (PubChem CID 168578092) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-[N-(2-acetyloxyethyl)-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]anilino]ethyl acetate.

Molecular Properties

Compound Name2-[N-(2-acetyloxyethyl)-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]anilino]ethyl acetate
PubChem CID168578092
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Name2-[N-(2-acetyloxyethyl)-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]anilino]ethyl acetate
SMILESCC(=O)OCCN(CCOC(C)=O)c1ccc(C=NNc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C24H26N4O4S/c1-18(29)31-14-12-28(13-15-32-19(2)30)22-10-8-20(9-11-22)16-25-27-24-26-23(17-33-24)21-6-4-3-5-7-21/h3-11,16-17H,12-15H2,1-2H3,(H,26,27)
InChIKeyTYNQSDOMVFQEEX-UHFFFAOYSA-N
XLogP4.19
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil_di_alk(35)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[N-(2-acetyloxyethyl)-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]anilino]ethyl acetate
CID 168619107
N-[[4-(dimethylamino)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 3295773
4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 135501477
N-[4-[2-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenyl]benzamide
CID 6229470
methyl 4-[2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate
CID 168577769
4-[(Z)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate
CID 7822015
N-[(4-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579078
2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
CID 168576884
N-tert-butyl-2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetamide
CID 168578951
N-[(Z)-(4-pentoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 42336780
[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 73384910
[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid
CID 168576674

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-acetyloxyethyl)-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]anilino]ethyl acetate?
The IUPAC name of 2-[N-(2-acetyloxyethyl)-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]anilino]ethyl acetate (CID 168578092) is 2-[N-(2-acetyloxyethyl)-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]anilino]ethyl acetate.
What is the SMILES notation for 2-[N-(2-acetyloxyethyl)-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]anilino]ethyl acetate?
The canonical SMILES for 2-[N-(2-acetyloxyethyl)-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]anilino]ethyl acetate is CC(=O)OCCN(CCOC(C)=O)c1ccc(C=NNc2nc(-c3ccccc3)cs2)cc1.
What is the InChIKey of 2-[N-(2-acetyloxyethyl)-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]anilino]ethyl acetate?
The InChIKey is TYNQSDOMVFQEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-18(29)31-14-12-28(13-15-32-19(2)30)22-10-8-20(9-11-22)16-25-27-24-26-23(17-33-24)21-6-4-3-5-7-21/h3-11,16-17H,12-15H2,1-2H3,(H,26,27).
What are the key properties of 2-[N-(2-acetyloxyethyl)-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]anilino]ethyl acetate?
2-[N-(2-acetyloxyethyl)-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]anilino]ethyl acetate has a molecular weight of 466.56 g/mol, XLogP of 4.19, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-acetyloxyethyl)-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]anilino]ethyl acetate is sourced from PubChem (CID 168578092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).