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

C23H19NO2S2 — CID 7735564

IUPAC[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2nc(COC(=O)c3sccc3-c3ccc(C)cc3)cs2)cc1
InChIInChI=1S/C23H19NO2S2/c1-15-3-7-17(8-4-15)20-11-12-27-21(20)23(25)26-13-19-14-28-22(24-19)18-9-5-16(2)6-10-18/h3-12,14H,13H2,1-2H3
InChIKeyJKQRWROSQMYUAH-UHFFFAOYSA-N
MW405.54 g/mol
LogP6.51
Rot. Bonds5

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

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(4-methylphenyl)thiophene-2-carboxylate (PubChem CID 7735564) has the molecular formula C23H19NO2S2 and a molecular weight of 405.54 g/mol. Its IUPAC name is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(4-methylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(4-methylphenyl)thiophene-2-carboxylate
PubChem CID7735564
Molecular FormulaC23H19NO2S2
Molecular Weight405.54 g/mol
Exact Mass405.09
IUPAC Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2nc(COC(=O)c3sccc3-c3ccc(C)cc3)cs2)cc1
InChIInChI=1S/C23H19NO2S2/c1-15-3-7-17(8-4-15)20-11-12-27-21(20)23(25)26-13-19-14-28-22(24-19)18-9-5-16(2)6-10-18/h3-12,14H,13H2,1-2H3
InChIKeyJKQRWROSQMYUAH-UHFFFAOYSA-N
XLogP6.51
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 56.51
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 4-ethylthiadiazole-5-carboxylate
CID 8535499
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235569
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-bromobenzoate
CID 7866284
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-acetamidoacetate
CID 75412679
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519685
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate
CID 7860043
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8509270
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-phenylacetate
CID 55319347
[5-(dimethylsulfamoyl)furan-2-yl]methyl 3-(4-methylphenyl)thiophene-2-carboxylate
CID 55730900
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1-benzothiophene-2-carboxylate
CID 7490315
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27195175

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(4-methylphenyl)thiophene-2-carboxylate?
The IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(4-methylphenyl)thiophene-2-carboxylate (CID 7735564) is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(4-methylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(4-methylphenyl)thiophene-2-carboxylate?
The canonical SMILES for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(4-methylphenyl)thiophene-2-carboxylate is Cc1ccc(-c2nc(COC(=O)c3sccc3-c3ccc(C)cc3)cs2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(4-methylphenyl)thiophene-2-carboxylate?
The InChIKey is JKQRWROSQMYUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO2S2/c1-15-3-7-17(8-4-15)20-11-12-27-21(20)23(25)26-13-19-14-28-22(24-19)18-9-5-16(2)6-10-18/h3-12,14H,13H2,1-2H3.
What are the key properties of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(4-methylphenyl)thiophene-2-carboxylate?
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(4-methylphenyl)thiophene-2-carboxylate has a molecular weight of 405.54 g/mol, XLogP of 6.51, 5 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 3-(4-methylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 7735564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).