tert-butyl 4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-1,3-dihydroisoindole-2-carboxylate

C21H26N4O4S — CID 168623682

IUPACtert-butyl 4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCCOC(=O)Cc1csc(NN=Cc2cccc3c2CN(C(=O)OC(C)(C)C)C3)n1
InChIInChI=1S/C21H26N4O4S/c1-5-28-18(26)9-16-13-30-19(23-16)24-22-10-14-7-6-8-15-11-25(12-17(14)15)20(27)29-21(2,3)4/h6-8,10,13H,5,9,11-12H2,1-4H3,(H,23,24)
InChIKeyLERVAJNVDAFABT-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.95
Rot. Bonds6

About tert-butyl 4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 168623682) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is tert-butyl 4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID168623682
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Nametert-butyl 4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCCOC(=O)Cc1csc(NN=Cc2cccc3c2CN(C(=O)OC(C)(C)C)C3)n1
InChIInChI=1S/C21H26N4O4S/c1-5-28-18(26)9-16-13-30-19(23-16)24-22-10-14-7-6-8-15-11-25(12-17(14)15)20(27)29-21(2,3)4/h6-8,10,13H,5,9,11-12H2,1-4H3,(H,23,24)
InChIKeyLERVAJNVDAFABT-UHFFFAOYSA-N
XLogP3.95
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.95
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 tert-butyl 4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-1,3-dihydroisoindole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[2-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]ethyl]piperazine-1-carboxylate
CID 168624883
ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623819
ethyl 2-[2-[(2Z)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 5348591
ethyl 2-[2-[2-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623033
ethyl 2-[2-[2-[(2-oxobenzimidazol-4-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624867
ethyl 2-[2-[2-[[2-methoxy-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624137
ethyl 2-[2-[2-[[2-(3-tert-butylphenoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624877
ethyl 2-[2-[2-[[2-fluoro-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622790
ethyl 2-[2-[2-[[2-(pyrazol-1-ylmethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623957
2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-6-fluorobenzoic acid
CID 168625408
ethyl 2-[2-[2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624526
ethyl 2-[2-[2-[(2-propylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623104

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-1,3-dihydroisoindole-2-carboxylate (CID 168623682) is tert-butyl 4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-1,3-dihydroisoindole-2-carboxylate is CCOC(=O)Cc1csc(NN=Cc2cccc3c2CN(C(=O)OC(C)(C)C)C3)n1.
What is the InChIKey of tert-butyl 4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is LERVAJNVDAFABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-5-28-18(26)9-16-13-30-19(23-16)24-22-10-14-7-6-8-15-11-25(12-17(14)15)20(27)29-21(2,3)4/h6-8,10,13H,5,9,11-12H2,1-4H3,(H,23,24).
What are the key properties of tert-butyl 4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 430.53 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 168623682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).