5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-methoxyphenyl)-5-methyl-4H-1,2-oxazole

C21H19ClN2O2S — CID 16746126

IUPAC5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-methoxyphenyl)-5-methyl-4H-1,2-oxazole
SMILESCOc1ccccc1C1=NOC(C)(c2sc(-c3ccc(Cl)cc3)nc2C)C1
InChIInChI=1S/C21H19ClN2O2S/c1-13-19(27-20(23-13)14-8-10-15(22)11-9-14)21(2)12-17(24-26-21)16-6-4-5-7-18(16)25-3/h4-11H,12H2,1-3H3
InChIKeyCMTLSDNLCMCDQS-UHFFFAOYSA-N
MW398.92 g/mol
LogP5.82
Rot. Bonds4

About 5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-methoxyphenyl)-5-methyl-4H-1,2-oxazole

5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-methoxyphenyl)-5-methyl-4H-1,2-oxazole (PubChem CID 16746126) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-methoxyphenyl)-5-methyl-4H-1,2-oxazole.

Molecular Properties

Compound Name5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-methoxyphenyl)-5-methyl-4H-1,2-oxazole
PubChem CID16746126
Molecular FormulaC21H19ClN2O2S
Molecular Weight398.92 g/mol
Exact Mass398.09
IUPAC Name5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-methoxyphenyl)-5-methyl-4H-1,2-oxazole
SMILESCOc1ccccc1C1=NOC(C)(c2sc(-c3ccc(Cl)cc3)nc2C)C1
InChIInChI=1S/C21H19ClN2O2S/c1-13-19(27-20(23-13)14-8-10-15(22)11-9-14)21(2)12-17(24-26-21)16-6-4-5-7-18(16)25-3/h4-11H,12H2,1-3H3
InChIKeyCMTLSDNLCMCDQS-UHFFFAOYSA-N
XLogP5.82
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.92
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-methoxyphenyl)-5-methyl-4H-1,2-oxazole?
The IUPAC name of 5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-methoxyphenyl)-5-methyl-4H-1,2-oxazole (CID 16746126) is 5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-methoxyphenyl)-5-methyl-4H-1,2-oxazole.
What is the SMILES notation for 5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-methoxyphenyl)-5-methyl-4H-1,2-oxazole?
The canonical SMILES for 5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-methoxyphenyl)-5-methyl-4H-1,2-oxazole is COc1ccccc1C1=NOC(C)(c2sc(-c3ccc(Cl)cc3)nc2C)C1.
What is the InChIKey of 5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-methoxyphenyl)-5-methyl-4H-1,2-oxazole?
The InChIKey is CMTLSDNLCMCDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c1-13-19(27-20(23-13)14-8-10-15(22)11-9-14)21(2)12-17(24-26-21)16-6-4-5-7-18(16)25-3/h4-11H,12H2,1-3H3.
What are the key properties of 5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-methoxyphenyl)-5-methyl-4H-1,2-oxazole?
5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-methoxyphenyl)-5-methyl-4H-1,2-oxazole has a molecular weight of 398.92 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-methoxyphenyl)-5-methyl-4H-1,2-oxazole is sourced from PubChem (CID 16746126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).