S-[2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]propyl] ethanethioate

C15H16F2N2O4S — CID 146539155

IUPACS-[2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]propyl] ethanethioate
SMILESCC(=O)SCC(C)Nc1noc2c(F)c(F)c(C3OCCO3)cc12
InChIInChI=1S/C15H16F2N2O4S/c1-7(6-24-8(2)20)18-14-10-5-9(15-21-3-4-22-15)11(16)12(17)13(10)23-19-14/h5,7,15H,3-4,6H2,1-2H3,(H,18,19)
InChIKeyWVMDHYGYGUEVLW-UHFFFAOYSA-N
MW358.37 g/mol
LogP3.23
Rot. Bonds5

About S-[2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]propyl] ethanethioate

S-[2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]propyl] ethanethioate (PubChem CID 146539155) has the molecular formula C15H16F2N2O4S and a molecular weight of 358.37 g/mol. Its IUPAC name is S-[2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]propyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]propyl] ethanethioate
PubChem CID146539155
Molecular FormulaC15H16F2N2O4S
Molecular Weight358.37 g/mol
Exact Mass358.08
IUPAC NameS-[2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]propyl] ethanethioate
SMILESCC(=O)SCC(C)Nc1noc2c(F)c(F)c(C3OCCO3)cc12
InChIInChI=1S/C15H16F2N2O4S/c1-7(6-24-8(2)20)18-14-10-5-9(15-21-3-4-22-15)11(16)12(17)13(10)23-19-14/h5,7,15H,3-4,6H2,1-2H3,(H,18,19)
InChIKeyWVMDHYGYGUEVLW-UHFFFAOYSA-N
XLogP3.23
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]propyl] ethanethioate with MolForge

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Related Compounds

3-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-4-methoxybutan-2-ol
CID 123720855
(2R)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]butan-1-ol
CID 146499692
S-[(1R,2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]cyclopentyl] ethanethioate
CID 146539206
2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-(oxan-4-yl)ethanol
CID 90284153
(2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-phenylethanol
CID 146539722
(3S)-4-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-3-phenylbutanethioic S-acid
CID 155658180
5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-amine;3-methoxybutan-1-ol
CID 144673331
3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-ethyl-1,3-thiazol-2-one
CID 146499720
3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(iodomethyl)-1,3-thiazol-2-one
CID 146499721
(4S)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-ethyl-1,3-thiazolidin-2-one
CID 146539184
S-[(2R)-1-[[5-(1,3-dioxolan-2-yl)-7-fluoro-6-methyl-1-benzofuran-3-yl]amino]propan-2-yl] ethanethioate
CID 156654721
5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazole
CID 172693230

Frequently Asked Questions

What is the IUPAC name of S-[2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]propyl] ethanethioate?
The IUPAC name of S-[2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]propyl] ethanethioate (CID 146539155) is S-[2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]propyl] ethanethioate.
What is the SMILES notation for S-[2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]propyl] ethanethioate?
The canonical SMILES for S-[2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]propyl] ethanethioate is CC(=O)SCC(C)Nc1noc2c(F)c(F)c(C3OCCO3)cc12.
What is the InChIKey of S-[2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]propyl] ethanethioate?
The InChIKey is WVMDHYGYGUEVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O4S/c1-7(6-24-8(2)20)18-14-10-5-9(15-21-3-4-22-15)11(16)12(17)13(10)23-19-14/h5,7,15H,3-4,6H2,1-2H3,(H,18,19).
What are the key properties of S-[2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]propyl] ethanethioate?
S-[2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]propyl] ethanethioate has a molecular weight of 358.37 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]propyl] ethanethioate is sourced from PubChem (CID 146539155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).