ethyl 2-[2-[2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C23H24N4O6S — CID 168623571

IUPACethyl 2-[2-[2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(OC)c(COc3ccc(C)cc3[N+](=O)[O-])c2)n1
InChIInChI=1S/C23H24N4O6S/c1-4-32-22(28)11-18-14-34-23(25-18)26-24-12-16-6-8-20(31-3)17(10-16)13-33-21-7-5-15(2)9-19(21)27(29)30/h5-10,12,14H,4,11,13H2,1-3H3,(H,25,26)
InChIKeyYAKONKSTKXXTOT-UHFFFAOYSA-N
MW484.53 g/mol
LogP4.50
Rot. Bonds11

About ethyl 2-[2-[2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168623571) has the molecular formula C23H24N4O6S and a molecular weight of 484.53 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168623571
Molecular FormulaC23H24N4O6S
Molecular Weight484.53 g/mol
Exact Mass484.14
IUPAC Nameethyl 2-[2-[2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(OC)c(COc3ccc(C)cc3[N+](=O)[O-])c2)n1
InChIInChI=1S/C23H24N4O6S/c1-4-32-22(28)11-18-14-34-23(25-18)26-24-12-16-6-8-20(31-3)17(10-16)13-33-21-7-5-15(2)9-19(21)27(29)30/h5-10,12,14H,4,11,13H2,1-3H3,(H,25,26)
InChIKeyYAKONKSTKXXTOT-UHFFFAOYSA-N
XLogP4.50
TPSA125.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[2-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623553
ethyl 2-[2-[2-[(3-nitro-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625126
ethyl 2-[2-[2-[[4-methoxy-3-(phenoxymethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623394
ethyl 2-[2-[2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623404
ethyl 2-[2-[2-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623577
ethyl 2-[2-[2-[[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623931
ethyl 2-[2-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110531978
ethyl 2-[2-[2-[(3-fluoro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622674
2-N-[[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626329
ethyl 2-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 136781750
ethyl 2-[2-[(2Z)-2-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110531178
ethyl 2-[2-[2-[[3-(acetyloxymethyl)-4-ethoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624111

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168623571) is ethyl 2-[2-[2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccc(OC)c(COc3ccc(C)cc3[N+](=O)[O-])c2)n1.
What is the InChIKey of ethyl 2-[2-[2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is YAKONKSTKXXTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O6S/c1-4-32-22(28)11-18-14-34-23(25-18)26-24-12-16-6-8-20(31-3)17(10-16)13-33-21-7-5-15(2)9-19(21)27(29)30/h5-10,12,14H,4,11,13H2,1-3H3,(H,25,26).
What are the key properties of ethyl 2-[2-[2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 484.53 g/mol, XLogP of 4.50, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168623571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).