ethyl 2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazole-4-carboxylate

C15H14N4O2S — CID 135878420

IUPACethyl 2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N/N=C/c2c[nH]c3ccccc23)n1
InChIInChI=1S/C15H14N4O2S/c1-2-21-14(20)13-9-22-15(18-13)19-17-8-10-7-16-12-6-4-3-5-11(10)12/h3-9,16H,2H2,1H3,(H,18,19)/b17-8+
InChIKeyXWJJSTNVVYIAGG-CAOOACKPSA-N
MW314.37 g/mol
LogP3.25
Rot. Bonds5

About ethyl 2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazole-4-carboxylate

ethyl 2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazole-4-carboxylate (PubChem CID 135878420) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is ethyl 2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazole-4-carboxylate
PubChem CID135878420
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Nameethyl 2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N/N=C/c2c[nH]c3ccccc23)n1
InChIInChI=1S/C15H14N4O2S/c1-2-21-14(20)13-9-22-15(18-13)19-17-8-10-7-16-12-6-4-3-5-11(10)12/h3-9,16H,2H2,1H3,(H,18,19)/b17-8+
InChIKeyXWJJSTNVVYIAGG-CAOOACKPSA-N
XLogP3.25
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_A(11)', 'substructure': 'N/A'}, {'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-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazole-4-carboxylate (CID 135878420) is ethyl 2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N/N=C/c2c[nH]c3ccccc23)n1.
What is the InChIKey of ethyl 2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazole-4-carboxylate?
The InChIKey is XWJJSTNVVYIAGG-CAOOACKPSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-2-21-14(20)13-9-22-15(18-13)19-17-8-10-7-16-12-6-4-3-5-11(10)12/h3-9,16H,2H2,1H3,(H,18,19)/b17-8+.
What are the key properties of ethyl 2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazole-4-carboxylate has a molecular weight of 314.37 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 135878420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).