[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1-benzothiophene-2-carboxylate

C20H15NO2S2 — CID 7490315

IUPAC[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1-benzothiophene-2-carboxylate
SMILESCc1ccc(-c2nc(COC(=O)c3cc4ccccc4s3)cs2)cc1
InChIInChI=1S/C20H15NO2S2/c1-13-6-8-14(9-7-13)19-21-16(12-24-19)11-23-20(22)18-10-15-4-2-3-5-17(15)25-18/h2-10,12H,11H2,1H3
InChIKeyBYNDTZHYAXYCPF-UHFFFAOYSA-N
MW365.48 g/mol
LogP5.69
Rot. Bonds4

About [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1-benzothiophene-2-carboxylate

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1-benzothiophene-2-carboxylate (PubChem CID 7490315) has the molecular formula C20H15NO2S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1-benzothiophene-2-carboxylate
PubChem CID7490315
Molecular FormulaC20H15NO2S2
Molecular Weight365.48 g/mol
Exact Mass365.05
IUPAC Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1-benzothiophene-2-carboxylate
SMILESCc1ccc(-c2nc(COC(=O)c3cc4ccccc4s3)cs2)cc1
InChIInChI=1S/C20H15NO2S2/c1-13-6-8-14(9-7-13)19-21-16(12-24-19)11-23-20(22)18-10-15-4-2-3-5-17(15)25-18/h2-10,12H,11H2,1H3
InChIKeyBYNDTZHYAXYCPF-UHFFFAOYSA-N
XLogP5.69
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.48
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate
CID 7749255
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-bromobenzoate
CID 7866284
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate
CID 7860043
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-phenylacetate
CID 55319347
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-benzothiophene-2-carboxylate
CID 7887441
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 7837999
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385733
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735564
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352161
(2-phenyl-1,3-thiazol-4-yl)methyl anthracene-9-carboxylate
CID 7786495
(2-phenyl-1,3-thiazol-4-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 4857964
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 1-benzofuran-2-carboxylate
CID 7194143

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1-benzothiophene-2-carboxylate (CID 7490315) is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1-benzothiophene-2-carboxylate is Cc1ccc(-c2nc(COC(=O)c3cc4ccccc4s3)cs2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1-benzothiophene-2-carboxylate?
The InChIKey is BYNDTZHYAXYCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO2S2/c1-13-6-8-14(9-7-13)19-21-16(12-24-19)11-23-20(22)18-10-15-4-2-3-5-17(15)25-18/h2-10,12H,11H2,1H3.
What are the key properties of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1-benzothiophene-2-carboxylate?
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1-benzothiophene-2-carboxylate has a molecular weight of 365.48 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7490315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).