ethyl 2-[2-[2-[(4-butoxy-2,6-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C20H27N3O3S — CID 168623078

IUPACethyl 2-[2-[2-[(4-butoxy-2,6-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCCCOc1cc(C)c(C=NNc2nc(CC(=O)OCC)cs2)c(C)c1
InChIInChI=1S/C20H27N3O3S/c1-5-7-8-26-17-9-14(3)18(15(4)10-17)12-21-23-20-22-16(13-27-20)11-19(24)25-6-2/h9-10,12-13H,5-8,11H2,1-4H3,(H,22,23)
InChIKeyMNZYTRQBAOTXQE-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.49
Rot. Bonds10

About ethyl 2-[2-[2-[(4-butoxy-2,6-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[(4-butoxy-2,6-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168623078) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(4-butoxy-2,6-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[(4-butoxy-2,6-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168623078
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Nameethyl 2-[2-[2-[(4-butoxy-2,6-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCCCOc1cc(C)c(C=NNc2nc(CC(=O)OCC)cs2)c(C)c1
InChIInChI=1S/C20H27N3O3S/c1-5-7-8-26-17-9-14(3)18(15(4)10-17)12-21-23-20-22-16(13-27-20)11-19(24)25-6-2/h9-10,12-13H,5-8,11H2,1-4H3,(H,22,23)
InChIKeyMNZYTRQBAOTXQE-UHFFFAOYSA-N
XLogP4.49
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

ethyl 2-[2-[2-[(4-dodecoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624158
ethyl 2-[2-[2-[(2,3,4,5,6-pentamethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623365
ethyl 3-[4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]propanoate
CID 168624513
ethyl 2-[2-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 40570282
ethyl 2-[2-[2-[(2,4,6-triethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624530
ethyl 2-[2-[(2Z)-2-[[4-(3-phenylpropoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110531126
ethyl 2-[2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624131
ethyl 2-[2-[2-[(4-acetyloxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623731
ethyl 2-[2-[2-[(4-ethoxy-2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623802
ethyl 2-[2-[2-[[3-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622973
ethyl 2-[2-[2-[(2-bromo-4,6-difluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624133
ethyl 2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622616

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[(4-butoxy-2,6-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[(4-butoxy-2,6-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168623078) is ethyl 2-[2-[2-[(4-butoxy-2,6-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[(4-butoxy-2,6-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[(4-butoxy-2,6-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCCCOc1cc(C)c(C=NNc2nc(CC(=O)OCC)cs2)c(C)c1.
What is the InChIKey of ethyl 2-[2-[2-[(4-butoxy-2,6-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is MNZYTRQBAOTXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-5-7-8-26-17-9-14(3)18(15(4)10-17)12-21-23-20-22-16(13-27-20)11-19(24)25-6-2/h9-10,12-13H,5-8,11H2,1-4H3,(H,22,23).
What are the key properties of ethyl 2-[2-[2-[(4-butoxy-2,6-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[(4-butoxy-2,6-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 389.52 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[(4-butoxy-2,6-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168623078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).