ethyl 2-[2-[2-[(2-butan-2-yloxy-3-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C19H25N3O4S — CID 168624041

IUPACethyl 2-[2-[2-[(2-butan-2-yloxy-3-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cccc(OC)c2OC(C)CC)n1
InChIInChI=1S/C19H25N3O4S/c1-5-13(3)26-18-14(8-7-9-16(18)24-4)11-20-22-19-21-15(12-27-19)10-17(23)25-6-2/h7-9,11-13H,5-6,10H2,1-4H3,(H,21,22)
InChIKeyCQIWFGXUVMXODT-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.88
Rot. Bonds10

About ethyl 2-[2-[2-[(2-butan-2-yloxy-3-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[(2-butan-2-yloxy-3-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168624041) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(2-butan-2-yloxy-3-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[(2-butan-2-yloxy-3-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168624041
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Nameethyl 2-[2-[2-[(2-butan-2-yloxy-3-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cccc(OC)c2OC(C)CC)n1
InChIInChI=1S/C19H25N3O4S/c1-5-13(3)26-18-14(8-7-9-16(18)24-4)11-20-22-19-21-15(12-27-19)10-17(23)25-6-2/h7-9,11-13H,5-6,10H2,1-4H3,(H,21,22)
InChIKeyCQIWFGXUVMXODT-UHFFFAOYSA-N
XLogP3.88
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[2-[(2-butan-2-yloxy-3-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[(2Z)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 5348591
ethyl 2-[2-[2-[[2-methoxy-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624137
ethyl 2-[2-[2-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623327
ethyl 2-[2-[2-[[2-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623878
ethyl 2-[2-[2-[(2,3-difluoro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622922
ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623819
ethyl 2-[2-[2-[(5-chloro-2-methoxy-4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625038
ethyl 2-[2-[2-[(4-butan-2-yloxy-3-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624014
ethyl 2-[2-[2-[(2-oxobenzimidazol-4-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624867
ethyl 2-[2-[2-[[2-methoxy-6-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625348
ethyl 2-[2-[2-[(2-ethoxy-5-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623044
ethyl 2-[5-chloro-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]propanoate
CID 168624696

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[(2-butan-2-yloxy-3-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[(2-butan-2-yloxy-3-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168624041) is ethyl 2-[2-[2-[(2-butan-2-yloxy-3-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[(2-butan-2-yloxy-3-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[(2-butan-2-yloxy-3-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2cccc(OC)c2OC(C)CC)n1.
What is the InChIKey of ethyl 2-[2-[2-[(2-butan-2-yloxy-3-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is CQIWFGXUVMXODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-5-13(3)26-18-14(8-7-9-16(18)24-4)11-20-22-19-21-15(12-27-19)10-17(23)25-6-2/h7-9,11-13H,5-6,10H2,1-4H3,(H,21,22).
What are the key properties of ethyl 2-[2-[2-[(2-butan-2-yloxy-3-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[(2-butan-2-yloxy-3-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 391.49 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[(2-butan-2-yloxy-3-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168624041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).