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

C18H19N5O2S — CID 168625158

IUPACethyl 2-[2-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cccc(Cn3ccnc3)c2)n1
InChIInChI=1S/C18H19N5O2S/c1-2-25-17(24)9-16-12-26-18(21-16)22-20-10-14-4-3-5-15(8-14)11-23-7-6-19-13-23/h3-8,10,12-13H,2,9,11H2,1H3,(H,21,22)
InChIKeyOTLMEYJATDIYRF-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.94
Rot. Bonds8

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

ethyl 2-[2-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168625158) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168625158
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Nameethyl 2-[2-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cccc(Cn3ccnc3)c2)n1
InChIInChI=1S/C18H19N5O2S/c1-2-25-17(24)9-16-12-26-18(21-16)22-20-10-14-4-3-5-15(8-14)11-23-7-6-19-13-23/h3-8,10,12-13H,2,9,11H2,1H3,(H,21,22)
InChIKeyOTLMEYJATDIYRF-UHFFFAOYSA-N
XLogP2.94
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.94
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168625158) is ethyl 2-[2-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2cccc(Cn3ccnc3)c2)n1.
What is the InChIKey of ethyl 2-[2-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is OTLMEYJATDIYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-2-25-17(24)9-16-12-26-18(21-16)22-20-10-14-4-3-5-15(8-14)11-23-7-6-19-13-23/h3-8,10,12-13H,2,9,11H2,1H3,(H,21,22).
What are the key properties of ethyl 2-[2-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 369.45 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168625158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).