ethyl 3,4-dimethyl-2-(2-naphthalen-1-ylacetyl)imino-1,3-thiazole-5-carboxylate

C20H20N2O3S — CID 3703213

IUPACethyl 3,4-dimethyl-2-(2-naphthalen-1-ylacetyl)imino-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)Cc2cccc3ccccc23)n(C)c1C
InChIInChI=1S/C20H20N2O3S/c1-4-25-19(24)18-13(2)22(3)20(26-18)21-17(23)12-15-10-7-9-14-8-5-6-11-16(14)15/h5-11H,4,12H2,1-3H3/b21-20+
InChIKeyORZKMVQKANUNGC-QZQOTICOSA-N
MW368.46 g/mol
LogP3.39
Rot. Bonds4

About ethyl 3,4-dimethyl-2-(2-naphthalen-1-ylacetyl)imino-1,3-thiazole-5-carboxylate

ethyl 3,4-dimethyl-2-(2-naphthalen-1-ylacetyl)imino-1,3-thiazole-5-carboxylate (PubChem CID 3703213) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is ethyl 3,4-dimethyl-2-(2-naphthalen-1-ylacetyl)imino-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dimethyl-2-(2-naphthalen-1-ylacetyl)imino-1,3-thiazole-5-carboxylate
PubChem CID3703213
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Nameethyl 3,4-dimethyl-2-(2-naphthalen-1-ylacetyl)imino-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)Cc2cccc3ccccc23)n(C)c1C
InChIInChI=1S/C20H20N2O3S/c1-4-25-19(24)18-13(2)22(3)20(26-18)21-17(23)12-15-10-7-9-14-8-5-6-11-16(14)15/h5-11H,4,12H2,1-3H3/b21-20+
InChIKeyORZKMVQKANUNGC-QZQOTICOSA-N
XLogP3.39
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dimethyl-2-(2-naphthalen-1-ylacetyl)imino-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 3,4-dimethyl-2-(2-naphthalen-1-ylacetyl)imino-1,3-thiazole-5-carboxylate (CID 3703213) is ethyl 3,4-dimethyl-2-(2-naphthalen-1-ylacetyl)imino-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 3,4-dimethyl-2-(2-naphthalen-1-ylacetyl)imino-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 3,4-dimethyl-2-(2-naphthalen-1-ylacetyl)imino-1,3-thiazole-5-carboxylate is CCOC(=O)c1s/c(=N/C(=O)Cc2cccc3ccccc23)n(C)c1C.
What is the InChIKey of ethyl 3,4-dimethyl-2-(2-naphthalen-1-ylacetyl)imino-1,3-thiazole-5-carboxylate?
The InChIKey is ORZKMVQKANUNGC-QZQOTICOSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-4-25-19(24)18-13(2)22(3)20(26-18)21-17(23)12-15-10-7-9-14-8-5-6-11-16(14)15/h5-11H,4,12H2,1-3H3/b21-20+.
What are the key properties of ethyl 3,4-dimethyl-2-(2-naphthalen-1-ylacetyl)imino-1,3-thiazole-5-carboxylate?
ethyl 3,4-dimethyl-2-(2-naphthalen-1-ylacetyl)imino-1,3-thiazole-5-carboxylate has a molecular weight of 368.46 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dimethyl-2-(2-naphthalen-1-ylacetyl)imino-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3703213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).