ethyl 2-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride

C17H20ClN3O2S — CID 2807516

IUPACethyl 2-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
SMILESCCOC(=O)c1sc(NN=C2CCCc3ccccc32)nc1C.Cl
InChIInChI=1S/C17H19N3O2S.ClH/c1-3-22-16(21)15-11(2)18-17(23-15)20-19-14-10-6-8-12-7-4-5-9-13(12)14;/h4-5,7,9H,3,6,8,10H2,1-2H3,(H,18,20);1H
InChIKeyZTJDPLQVIFLFBU-UHFFFAOYSA-N
MW365.89 g/mol
LogP4.20
Rot. Bonds4

About ethyl 2-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride

ethyl 2-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride (PubChem CID 2807516) has the molecular formula C17H20ClN3O2S and a molecular weight of 365.89 g/mol. Its IUPAC name is ethyl 2-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
PubChem CID2807516
Molecular FormulaC17H20ClN3O2S
Molecular Weight365.89 g/mol
Exact Mass365.10
IUPAC Nameethyl 2-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
SMILESCCOC(=O)c1sc(NN=C2CCCc3ccccc32)nc1C.Cl
InChIInChI=1S/C17H19N3O2S.ClH/c1-3-22-16(21)15-11(2)18-17(23-15)20-19-14-10-6-8-12-7-4-5-9-13(12)14;/h4-5,7,9H,3,6,8,10H2,1-2H3,(H,18,20);1H
InChIKeyZTJDPLQVIFLFBU-UHFFFAOYSA-N
XLogP4.20
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 54.20
H-Bond Donors ≤ 51
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-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride?
The IUPAC name of ethyl 2-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride (CID 2807516) is ethyl 2-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 2-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride?
The canonical SMILES for ethyl 2-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride is CCOC(=O)c1sc(NN=C2CCCc3ccccc32)nc1C.Cl.
What is the InChIKey of ethyl 2-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride?
The InChIKey is ZTJDPLQVIFLFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S.ClH/c1-3-22-16(21)15-11(2)18-17(23-15)20-19-14-10-6-8-12-7-4-5-9-13(12)14;/h4-5,7,9H,3,6,8,10H2,1-2H3,(H,18,20);1H.
What are the key properties of ethyl 2-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride?
ethyl 2-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride has a molecular weight of 365.89 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride is sourced from PubChem (CID 2807516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).