ethyl 2-[2-[2-(1H-benzimidazol-4-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]acetate

C15H15N5O2S — CID 168622982

IUPACethyl 2-[2-[2-(1H-benzimidazol-4-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cccc3[nH]cnc23)n1
InChIInChI=1S/C15H15N5O2S/c1-2-22-13(21)6-11-8-23-15(19-11)20-18-7-10-4-3-5-12-14(10)17-9-16-12/h3-5,7-9H,2,6H2,1H3,(H,16,17)(H,19,20)
InChIKeyHEPQTVSLUAPXKT-UHFFFAOYSA-N
MW329.39 g/mol
LogP2.57
Rot. Bonds6

About ethyl 2-[2-[2-(1H-benzimidazol-4-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-(1H-benzimidazol-4-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168622982) has the molecular formula C15H15N5O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is ethyl 2-[2-[2-(1H-benzimidazol-4-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(1H-benzimidazol-4-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168622982
Molecular FormulaC15H15N5O2S
Molecular Weight329.39 g/mol
Exact Mass329.09
IUPAC Nameethyl 2-[2-[2-(1H-benzimidazol-4-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cccc3[nH]cnc23)n1
InChIInChI=1S/C15H15N5O2S/c1-2-22-13(21)6-11-8-23-15(19-11)20-18-7-10-4-3-5-12-14(10)17-9-16-12/h3-5,7-9H,2,6H2,1H3,(H,16,17)(H,19,20)
InChIKeyHEPQTVSLUAPXKT-UHFFFAOYSA-N
XLogP2.57
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.57
H-Bond Donors ≤ 52
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-[2-[(2-oxobenzimidazol-4-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624867
ethyl 2-[2-[(2Z)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 5348591
ethyl 2-[2-[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625335
2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-6-fluorobenzoic acid
CID 168625408
ethyl 2-[2-[2-[[2-fluoro-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622790
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-[[2-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623878
ethyl 2-[2-[2-[(2-propylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623104
ethyl 2-[2-[2-[[2-methoxy-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624137
ethyl 2-[2-[2-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623887
ethyl 2-[2-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 40570282
ethyl 2-[2-[2-[[2-(4-chlorophenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623417

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(1H-benzimidazol-4-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-(1H-benzimidazol-4-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168622982) is ethyl 2-[2-[2-(1H-benzimidazol-4-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(1H-benzimidazol-4-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-(1H-benzimidazol-4-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2cccc3[nH]cnc23)n1.
What is the InChIKey of ethyl 2-[2-[2-(1H-benzimidazol-4-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is HEPQTVSLUAPXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S/c1-2-22-13(21)6-11-8-23-15(19-11)20-18-7-10-4-3-5-12-14(10)17-9-16-12/h3-5,7-9H,2,6H2,1H3,(H,16,17)(H,19,20).
What are the key properties of ethyl 2-[2-[2-(1H-benzimidazol-4-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-(1H-benzimidazol-4-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 329.39 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(1H-benzimidazol-4-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168622982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).