6-[2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one

C15H15N3O4S2 — CID 55477110

IUPAC6-[2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
SMILESCSCc1nnc(SC(C)C(=O)c2ccc3c(c2)NC(=O)CO3)o1
InChIInChI=1S/C15H15N3O4S2/c1-8(24-15-18-17-13(22-15)7-23-2)14(20)9-3-4-11-10(5-9)16-12(19)6-21-11/h3-5,8H,6-7H2,1-2H3,(H,16,19)
InChIKeyWYFWSFAZOSYAAX-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.63
Rot. Bonds6

About 6-[2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one

6-[2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 55477110) has the molecular formula C15H15N3O4S2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 6-[2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
PubChem CID55477110
Molecular FormulaC15H15N3O4S2
Molecular Weight365.44 g/mol
Exact Mass365.05
IUPAC Name6-[2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
SMILESCSCc1nnc(SC(C)C(=O)c2ccc3c(c2)NC(=O)CO3)o1
InChIInChI=1S/C15H15N3O4S2/c1-8(24-15-18-17-13(22-15)7-23-2)14(20)9-3-4-11-10(5-9)16-12(19)6-21-11/h3-5,8H,6-7H2,1-2H3,(H,16,19)
InChIKeyWYFWSFAZOSYAAX-UHFFFAOYSA-N
XLogP2.63
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one (CID 55477110) is 6-[2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one is CSCc1nnc(SC(C)C(=O)c2ccc3c(c2)NC(=O)CO3)o1.
What is the InChIKey of 6-[2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is WYFWSFAZOSYAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S2/c1-8(24-15-18-17-13(22-15)7-23-2)14(20)9-3-4-11-10(5-9)16-12(19)6-21-11/h3-5,8H,6-7H2,1-2H3,(H,16,19).
What are the key properties of 6-[2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one?
6-[2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 365.44 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 55477110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).