ethyl 2-[2-[2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-1,3-thiazol-5-yl]acetate

C18H21N3O3S — CID 2807524

IUPACethyl 2-[2-[2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-1,3-thiazol-5-yl]acetate
SMILESCCOC(=O)Cc1cnc(NN=C2CCCc3cc(OC)ccc32)s1
InChIInChI=1S/C18H21N3O3S/c1-3-24-17(22)10-14-11-19-18(25-14)21-20-16-6-4-5-12-9-13(23-2)7-8-15(12)16/h7-9,11H,3-6,10H2,1-2H3,(H,19,21)
InChIKeyMURBXCMEKDNHDL-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.41
Rot. Bonds6

About ethyl 2-[2-[2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-1,3-thiazol-5-yl]acetate

ethyl 2-[2-[2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-1,3-thiazol-5-yl]acetate (PubChem CID 2807524) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is ethyl 2-[2-[2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-1,3-thiazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-1,3-thiazol-5-yl]acetate
PubChem CID2807524
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Nameethyl 2-[2-[2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-1,3-thiazol-5-yl]acetate
SMILESCCOC(=O)Cc1cnc(NN=C2CCCc3cc(OC)ccc32)s1
InChIInChI=1S/C18H21N3O3S/c1-3-24-17(22)10-14-11-19-18(25-14)21-20-16-6-4-5-12-9-13(23-2)7-8-15(12)16/h7-9,11H,3-6,10H2,1-2H3,(H,19,21)
InChIKeyMURBXCMEKDNHDL-UHFFFAOYSA-N
XLogP3.41
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-1,3-thiazol-5-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-1,3-thiazol-5-yl]acetate (CID 2807524) is ethyl 2-[2-[2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-1,3-thiazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-1,3-thiazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-1,3-thiazol-5-yl]acetate is CCOC(=O)Cc1cnc(NN=C2CCCc3cc(OC)ccc32)s1.
What is the InChIKey of ethyl 2-[2-[2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-1,3-thiazol-5-yl]acetate?
The InChIKey is MURBXCMEKDNHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-3-24-17(22)10-14-11-19-18(25-14)21-20-16-6-4-5-12-9-13(23-2)7-8-15(12)16/h7-9,11H,3-6,10H2,1-2H3,(H,19,21).
What are the key properties of ethyl 2-[2-[2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-1,3-thiazol-5-yl]acetate?
ethyl 2-[2-[2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-1,3-thiazol-5-yl]acetate has a molecular weight of 359.45 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-1,3-thiazol-5-yl]acetate is sourced from PubChem (CID 2807524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).