3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-phenylbutan-2-one

C19H20N2O2S2 — CID 22971124

IUPAC3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-phenylbutan-2-one
SMILESCCc1cnc(CSc2cnc(C(C)C(=O)Cc3ccccc3)s2)o1
InChIInChI=1S/C19H20N2O2S2/c1-3-15-10-20-17(23-15)12-24-18-11-21-19(25-18)13(2)16(22)9-14-7-5-4-6-8-14/h4-8,10-11,13H,3,9,12H2,1-2H3
InChIKeyMZKDTCLOGVYPGN-UHFFFAOYSA-N
MW372.52 g/mol
LogP4.90
Rot. Bonds8

About 3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-phenylbutan-2-one

3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-phenylbutan-2-one (PubChem CID 22971124) has the molecular formula C19H20N2O2S2 and a molecular weight of 372.52 g/mol. Its IUPAC name is 3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-phenylbutan-2-one.

Molecular Properties

Compound Name3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-phenylbutan-2-one
PubChem CID22971124
Molecular FormulaC19H20N2O2S2
Molecular Weight372.52 g/mol
Exact Mass372.10
IUPAC Name3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-phenylbutan-2-one
SMILESCCc1cnc(CSc2cnc(C(C)C(=O)Cc3ccccc3)s2)o1
InChIInChI=1S/C19H20N2O2S2/c1-3-15-10-20-17(23-15)12-24-18-11-21-19(25-18)13(2)16(22)9-14-7-5-4-6-8-14/h4-8,10-11,13H,3,9,12H2,1-2H3
InChIKeyMZKDTCLOGVYPGN-UHFFFAOYSA-N
XLogP4.90
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-phenylbutan-2-one?
The IUPAC name of 3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-phenylbutan-2-one (CID 22971124) is 3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-phenylbutan-2-one.
What is the SMILES notation for 3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-phenylbutan-2-one?
The canonical SMILES for 3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-phenylbutan-2-one is CCc1cnc(CSc2cnc(C(C)C(=O)Cc3ccccc3)s2)o1.
What is the InChIKey of 3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-phenylbutan-2-one?
The InChIKey is MZKDTCLOGVYPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S2/c1-3-15-10-20-17(23-15)12-24-18-11-21-19(25-18)13(2)16(22)9-14-7-5-4-6-8-14/h4-8,10-11,13H,3,9,12H2,1-2H3.
What are the key properties of 3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-phenylbutan-2-one?
3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-phenylbutan-2-one has a molecular weight of 372.52 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-phenylbutan-2-one is sourced from PubChem (CID 22971124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).