ethane;1-[2-methyl-4-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylsulfanyl]phenoxy]propan-2-one

C24H29NO2S2 — CID 160661597

IUPACethane;1-[2-methyl-4-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylsulfanyl]phenoxy]propan-2-one
SMILESCC.CC(=O)COc1ccc(SC(C)c2sc(-c3ccccc3)nc2C)cc1C
InChIInChI=1S/C22H23NO2S2.C2H6/c1-14-12-19(10-11-20(14)25-13-15(2)24)26-17(4)21-16(3)23-22(27-21)18-8-6-5-7-9-18;1-2/h5-12,17H,13H2,1-4H3;1-2H3
InChIKeyRLSXLTSWSLLPNC-UHFFFAOYSA-N
MW427.64 g/mol
LogP7.27
Rot. Bonds7

About ethane;1-[2-methyl-4-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylsulfanyl]phenoxy]propan-2-one

ethane;1-[2-methyl-4-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylsulfanyl]phenoxy]propan-2-one (PubChem CID 160661597) has the molecular formula C24H29NO2S2 and a molecular weight of 427.64 g/mol. Its IUPAC name is ethane;1-[2-methyl-4-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylsulfanyl]phenoxy]propan-2-one.

Molecular Properties

Compound Nameethane;1-[2-methyl-4-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylsulfanyl]phenoxy]propan-2-one
PubChem CID160661597
Molecular FormulaC24H29NO2S2
Molecular Weight427.64 g/mol
Exact Mass427.16
IUPAC Nameethane;1-[2-methyl-4-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylsulfanyl]phenoxy]propan-2-one
SMILESCC.CC(=O)COc1ccc(SC(C)c2sc(-c3ccccc3)nc2C)cc1C
InChIInChI=1S/C22H23NO2S2.C2H6/c1-14-12-19(10-11-20(14)25-13-15(2)24)26-17(4)21-16(3)23-22(27-21)18-8-6-5-7-9-18;1-2/h5-12,17H,13H2,1-4H3;1-2H3
InChIKeyRLSXLTSWSLLPNC-UHFFFAOYSA-N
XLogP7.27
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.64
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-methyl-4-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylsulfanyl]phenoxy]propan-2-one?
The IUPAC name of ethane;1-[2-methyl-4-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylsulfanyl]phenoxy]propan-2-one (CID 160661597) is ethane;1-[2-methyl-4-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylsulfanyl]phenoxy]propan-2-one.
What is the SMILES notation for ethane;1-[2-methyl-4-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylsulfanyl]phenoxy]propan-2-one?
The canonical SMILES for ethane;1-[2-methyl-4-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylsulfanyl]phenoxy]propan-2-one is CC.CC(=O)COc1ccc(SC(C)c2sc(-c3ccccc3)nc2C)cc1C.
What is the InChIKey of ethane;1-[2-methyl-4-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylsulfanyl]phenoxy]propan-2-one?
The InChIKey is RLSXLTSWSLLPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2S2.C2H6/c1-14-12-19(10-11-20(14)25-13-15(2)24)26-17(4)21-16(3)23-22(27-21)18-8-6-5-7-9-18;1-2/h5-12,17H,13H2,1-4H3;1-2H3.
What are the key properties of ethane;1-[2-methyl-4-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylsulfanyl]phenoxy]propan-2-one?
ethane;1-[2-methyl-4-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylsulfanyl]phenoxy]propan-2-one has a molecular weight of 427.64 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-methyl-4-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylsulfanyl]phenoxy]propan-2-one is sourced from PubChem (CID 160661597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).