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

C19H25N3O3S — CID 168622973

IUPACethyl 2-[2-[2-[[3-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cccc(OCCC(C)C)c2)n1
InChIInChI=1S/C19H25N3O3S/c1-4-24-18(23)11-16-13-26-19(21-16)22-20-12-15-6-5-7-17(10-15)25-9-8-14(2)3/h5-7,10,12-14H,4,8-9,11H2,1-3H3,(H,21,22)
InChIKeyCHEDYZCUHCEHEF-UHFFFAOYSA-N
MW375.49 g/mol
LogP4.12
Rot. Bonds10

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

ethyl 2-[2-[2-[[3-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168622973) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[3-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[[3-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168622973
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Nameethyl 2-[2-[2-[[3-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cccc(OCCC(C)C)c2)n1
InChIInChI=1S/C19H25N3O3S/c1-4-24-18(23)11-16-13-26-19(21-16)22-20-12-15-6-5-7-17(10-15)25-9-8-14(2)3/h5-7,10,12-14H,4,8-9,11H2,1-3H3,(H,21,22)
InChIKeyCHEDYZCUHCEHEF-UHFFFAOYSA-N
XLogP4.12
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.12
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'}

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Related Compounds

ethyl 2-[2-[(2Z)-2-[[3-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110535029
ethyl 2-[2-[2-[[3-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624372
ethyl 2-[2-[2-[[2-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623878
ethyl 2-[2-[2-[[3-(2-methylpropylsulfanyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623106
ethyl 2-[2-[2-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623542
ethyl 3-[4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]propanoate
CID 168624513
ethyl 2-[2-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 5350042
ethyl 2-[2-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 40570282
propan-2-yl 3-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoate
CID 168623449
ethyl 2-[2-[2-[[4-methoxy-3-(phenoxymethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623394
ethyl 2-[2-[2-[[4-ethoxy-3-(hydroxymethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624521
ethyl 2-[2-[2-[(4-dodecoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624158

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[3-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[[3-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168622973) is ethyl 2-[2-[2-[[3-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[[3-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[[3-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2cccc(OCCC(C)C)c2)n1.
What is the InChIKey of ethyl 2-[2-[2-[[3-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is CHEDYZCUHCEHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-4-24-18(23)11-16-13-26-19(21-16)22-20-12-15-6-5-7-17(10-15)25-9-8-14(2)3/h5-7,10,12-14H,4,8-9,11H2,1-3H3,(H,21,22).
What are the key properties of ethyl 2-[2-[2-[[3-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[[3-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 375.49 g/mol, XLogP of 4.12, 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-[[3-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168622973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).