4-(2-methylsulfanylethyl)-2-[4-[4-(2-methylsulfanylethyl)-5-oxo-4H-1,3-oxazol-2-yl]phenyl]-4H-1,3-oxazol-5-one

C18H20N2O4S2 — CID 14529607

IUPAC4-(2-methylsulfanylethyl)-2-[4-[4-(2-methylsulfanylethyl)-5-oxo-4H-1,3-oxazol-2-yl]phenyl]-4H-1,3-oxazol-5-one
SMILESCSCCC1N=C(c2ccc(C3=NC(CCSC)C(=O)O3)cc2)OC1=O
InChIInChI=1S/C18H20N2O4S2/c1-25-9-7-13-17(21)23-15(19-13)11-3-5-12(6-4-11)16-20-14(8-10-26-2)18(22)24-16/h3-6,13-14H,7-10H2,1-2H3
InChIKeyVCDWIKCKQFGZFT-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.54
Rot. Bonds8

About 4-(2-methylsulfanylethyl)-2-[4-[4-(2-methylsulfanylethyl)-5-oxo-4H-1,3-oxazol-2-yl]phenyl]-4H-1,3-oxazol-5-one

4-(2-methylsulfanylethyl)-2-[4-[4-(2-methylsulfanylethyl)-5-oxo-4H-1,3-oxazol-2-yl]phenyl]-4H-1,3-oxazol-5-one (PubChem CID 14529607) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-(2-methylsulfanylethyl)-2-[4-[4-(2-methylsulfanylethyl)-5-oxo-4H-1,3-oxazol-2-yl]phenyl]-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-(2-methylsulfanylethyl)-2-[4-[4-(2-methylsulfanylethyl)-5-oxo-4H-1,3-oxazol-2-yl]phenyl]-4H-1,3-oxazol-5-one
PubChem CID14529607
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC Name4-(2-methylsulfanylethyl)-2-[4-[4-(2-methylsulfanylethyl)-5-oxo-4H-1,3-oxazol-2-yl]phenyl]-4H-1,3-oxazol-5-one
SMILESCSCCC1N=C(c2ccc(C3=NC(CCSC)C(=O)O3)cc2)OC1=O
InChIInChI=1S/C18H20N2O4S2/c1-25-9-7-13-17(21)23-15(19-13)11-3-5-12(6-4-11)16-20-14(8-10-26-2)18(22)24-16/h3-6,13-14H,7-10H2,1-2H3
InChIKeyVCDWIKCKQFGZFT-UHFFFAOYSA-N
XLogP2.54
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylethyl)-2-[4-[4-(2-methylsulfanylethyl)-5-oxo-4H-1,3-oxazol-2-yl]phenyl]-4H-1,3-oxazol-5-one?
The IUPAC name of 4-(2-methylsulfanylethyl)-2-[4-[4-(2-methylsulfanylethyl)-5-oxo-4H-1,3-oxazol-2-yl]phenyl]-4H-1,3-oxazol-5-one (CID 14529607) is 4-(2-methylsulfanylethyl)-2-[4-[4-(2-methylsulfanylethyl)-5-oxo-4H-1,3-oxazol-2-yl]phenyl]-4H-1,3-oxazol-5-one.
What is the SMILES notation for 4-(2-methylsulfanylethyl)-2-[4-[4-(2-methylsulfanylethyl)-5-oxo-4H-1,3-oxazol-2-yl]phenyl]-4H-1,3-oxazol-5-one?
The canonical SMILES for 4-(2-methylsulfanylethyl)-2-[4-[4-(2-methylsulfanylethyl)-5-oxo-4H-1,3-oxazol-2-yl]phenyl]-4H-1,3-oxazol-5-one is CSCCC1N=C(c2ccc(C3=NC(CCSC)C(=O)O3)cc2)OC1=O.
What is the InChIKey of 4-(2-methylsulfanylethyl)-2-[4-[4-(2-methylsulfanylethyl)-5-oxo-4H-1,3-oxazol-2-yl]phenyl]-4H-1,3-oxazol-5-one?
The InChIKey is VCDWIKCKQFGZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c1-25-9-7-13-17(21)23-15(19-13)11-3-5-12(6-4-11)16-20-14(8-10-26-2)18(22)24-16/h3-6,13-14H,7-10H2,1-2H3.
What are the key properties of 4-(2-methylsulfanylethyl)-2-[4-[4-(2-methylsulfanylethyl)-5-oxo-4H-1,3-oxazol-2-yl]phenyl]-4H-1,3-oxazol-5-one?
4-(2-methylsulfanylethyl)-2-[4-[4-(2-methylsulfanylethyl)-5-oxo-4H-1,3-oxazol-2-yl]phenyl]-4H-1,3-oxazol-5-one has a molecular weight of 392.50 g/mol, XLogP of 2.54, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylethyl)-2-[4-[4-(2-methylsulfanylethyl)-5-oxo-4H-1,3-oxazol-2-yl]phenyl]-4H-1,3-oxazol-5-one is sourced from PubChem (CID 14529607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).