methyl 4-methyl-2-(4-naphthalen-2-ylphenyl)-1,3-thiazole-5-carboxylate

C22H17NO2S — CID 56683423

IUPACmethyl 4-methyl-2-(4-naphthalen-2-ylphenyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(-c3ccc4ccccc4c3)cc2)nc1C
InChIInChI=1S/C22H17NO2S/c1-14-20(22(24)25-2)26-21(23-14)17-10-7-16(8-11-17)19-12-9-15-5-3-4-6-18(15)13-19/h3-13H,1-2H3
InChIKeyAYODBEOCEYOCDG-UHFFFAOYSA-N
MW359.45 g/mol
LogP5.73
Rot. Bonds3

About methyl 4-methyl-2-(4-naphthalen-2-ylphenyl)-1,3-thiazole-5-carboxylate

methyl 4-methyl-2-(4-naphthalen-2-ylphenyl)-1,3-thiazole-5-carboxylate (PubChem CID 56683423) has the molecular formula C22H17NO2S and a molecular weight of 359.45 g/mol. Its IUPAC name is methyl 4-methyl-2-(4-naphthalen-2-ylphenyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(4-naphthalen-2-ylphenyl)-1,3-thiazole-5-carboxylate
PubChem CID56683423
Molecular FormulaC22H17NO2S
Molecular Weight359.45 g/mol
Exact Mass359.10
IUPAC Namemethyl 4-methyl-2-(4-naphthalen-2-ylphenyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(-c3ccc4ccccc4c3)cc2)nc1C
InChIInChI=1S/C22H17NO2S/c1-14-20(22(24)25-2)26-21(23-14)17-10-7-16(8-11-17)19-12-9-15-5-3-4-6-18(15)13-19/h3-13H,1-2H3
InChIKeyAYODBEOCEYOCDG-UHFFFAOYSA-N
XLogP5.73
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.45
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(4-naphthalen-2-ylphenyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-methyl-2-(4-naphthalen-2-ylphenyl)-1,3-thiazole-5-carboxylate (CID 56683423) is methyl 4-methyl-2-(4-naphthalen-2-ylphenyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-(4-naphthalen-2-ylphenyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-methyl-2-(4-naphthalen-2-ylphenyl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(-c2ccc(-c3ccc4ccccc4c3)cc2)nc1C.
What is the InChIKey of methyl 4-methyl-2-(4-naphthalen-2-ylphenyl)-1,3-thiazole-5-carboxylate?
The InChIKey is AYODBEOCEYOCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO2S/c1-14-20(22(24)25-2)26-21(23-14)17-10-7-16(8-11-17)19-12-9-15-5-3-4-6-18(15)13-19/h3-13H,1-2H3.
What are the key properties of methyl 4-methyl-2-(4-naphthalen-2-ylphenyl)-1,3-thiazole-5-carboxylate?
methyl 4-methyl-2-(4-naphthalen-2-ylphenyl)-1,3-thiazole-5-carboxylate has a molecular weight of 359.45 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(4-naphthalen-2-ylphenyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 56683423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).