1-[4-methyl-2-(4-phenoxyanilino)-1,3-thiazol-5-yl]ethanone

C18H16N2O2S — CID 867556

IUPAC1-[4-methyl-2-(4-phenoxyanilino)-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(Nc2ccc(Oc3ccccc3)cc2)nc1C
InChIInChI=1S/C18H16N2O2S/c1-12-17(13(2)21)23-18(19-12)20-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,1-2H3,(H,19,20)
InChIKeyKVOBDWOIPFHWSD-UHFFFAOYSA-N
MW324.41 g/mol
LogP5.19
Rot. Bonds5

About 1-[4-methyl-2-(4-phenoxyanilino)-1,3-thiazol-5-yl]ethanone

1-[4-methyl-2-(4-phenoxyanilino)-1,3-thiazol-5-yl]ethanone (PubChem CID 867556) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-[4-methyl-2-(4-phenoxyanilino)-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-2-(4-phenoxyanilino)-1,3-thiazol-5-yl]ethanone
PubChem CID867556
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name1-[4-methyl-2-(4-phenoxyanilino)-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(Nc2ccc(Oc3ccccc3)cc2)nc1C
InChIInChI=1S/C18H16N2O2S/c1-12-17(13(2)21)23-18(19-12)20-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,1-2H3,(H,19,20)
InChIKeyKVOBDWOIPFHWSD-UHFFFAOYSA-N
XLogP5.19
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.41
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-(4-phenoxyanilino)-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[4-methyl-2-(4-phenoxyanilino)-1,3-thiazol-5-yl]ethanone (CID 867556) is 1-[4-methyl-2-(4-phenoxyanilino)-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[4-methyl-2-(4-phenoxyanilino)-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[4-methyl-2-(4-phenoxyanilino)-1,3-thiazol-5-yl]ethanone is CC(=O)c1sc(Nc2ccc(Oc3ccccc3)cc2)nc1C.
What is the InChIKey of 1-[4-methyl-2-(4-phenoxyanilino)-1,3-thiazol-5-yl]ethanone?
The InChIKey is KVOBDWOIPFHWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-12-17(13(2)21)23-18(19-12)20-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,1-2H3,(H,19,20).
What are the key properties of 1-[4-methyl-2-(4-phenoxyanilino)-1,3-thiazol-5-yl]ethanone?
1-[4-methyl-2-(4-phenoxyanilino)-1,3-thiazol-5-yl]ethanone has a molecular weight of 324.41 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-(4-phenoxyanilino)-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 867556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).