ethyl 2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate

C16H16N4O2S — CID 135781523

IUPACethyl 2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N/N=C\c2c[nH]c3ccccc23)nc1C
InChIInChI=1S/C16H16N4O2S/c1-3-22-15(21)14-10(2)19-16(23-14)20-18-9-11-8-17-13-7-5-4-6-12(11)13/h4-9,17H,3H2,1-2H3,(H,19,20)/b18-9-
InChIKeyTXEVAFMZVNPKTA-NVMNQCDNSA-N
MW328.40 g/mol
LogP3.56
Rot. Bonds5

About ethyl 2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 135781523) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is ethyl 2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID135781523
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Nameethyl 2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N/N=C\c2c[nH]c3ccccc23)nc1C
InChIInChI=1S/C16H16N4O2S/c1-3-22-15(21)14-10(2)19-16(23-14)20-18-9-11-8-17-13-7-5-4-6-12(11)13/h4-9,17H,3H2,1-2H3,(H,19,20)/b18-9-
InChIKeyTXEVAFMZVNPKTA-NVMNQCDNSA-N
XLogP3.56
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 135781523) is ethyl 2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N/N=C\c2c[nH]c3ccccc23)nc1C.
What is the InChIKey of ethyl 2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is TXEVAFMZVNPKTA-NVMNQCDNSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-3-22-15(21)14-10(2)19-16(23-14)20-18-9-11-8-17-13-7-5-4-6-12(11)13/h4-9,17H,3H2,1-2H3,(H,19,20)/b18-9-.
What are the key properties of ethyl 2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 328.40 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 135781523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).