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

C17H18F2N2O4S — CID 146539206

IUPACS-[(1R,2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]cyclopentyl] ethanethioate
SMILESCC(=O)S[C@@H]1CCC[C@@H]1Nc1noc2c(F)c(F)c(C3OCCO3)cc12
InChIInChI=1S/C17H18F2N2O4S/c1-8(22)26-12-4-2-3-11(12)20-16-10-7-9(17-23-5-6-24-17)13(18)14(19)15(10)25-21-16/h7,11-12,17H,2-6H2,1H3,(H,20,21)/t11-,12+/m0/s1
InChIKeyLMJHTPFOXDZYJP-NWDGAFQWSA-N
MW384.40 g/mol
LogP3.76
Rot. Bonds4

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

S-[(1R,2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]cyclopentyl] ethanethioate (PubChem CID 146539206) has the molecular formula C17H18F2N2O4S and a molecular weight of 384.40 g/mol. Its IUPAC name is S-[(1R,2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]cyclopentyl] ethanethioate.

Molecular Properties

Compound NameS-[(1R,2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]cyclopentyl] ethanethioate
PubChem CID146539206
Molecular FormulaC17H18F2N2O4S
Molecular Weight384.40 g/mol
Exact Mass384.10
IUPAC NameS-[(1R,2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]cyclopentyl] ethanethioate
SMILESCC(=O)S[C@@H]1CCC[C@@H]1Nc1noc2c(F)c(F)c(C3OCCO3)cc12
InChIInChI=1S/C17H18F2N2O4S/c1-8(22)26-12-4-2-3-11(12)20-16-10-7-9(17-23-5-6-24-17)13(18)14(19)15(10)25-21-16/h7,11-12,17H,2-6H2,1H3,(H,20,21)/t11-,12+/m0/s1
InChIKeyLMJHTPFOXDZYJP-NWDGAFQWSA-N
XLogP3.76
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(1R,2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]cyclopentyl] ethanethioate?
The IUPAC name of S-[(1R,2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]cyclopentyl] ethanethioate (CID 146539206) is S-[(1R,2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]cyclopentyl] ethanethioate.
What is the SMILES notation for S-[(1R,2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]cyclopentyl] ethanethioate?
The canonical SMILES for S-[(1R,2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]cyclopentyl] ethanethioate is CC(=O)S[C@@H]1CCC[C@@H]1Nc1noc2c(F)c(F)c(C3OCCO3)cc12.
What is the InChIKey of S-[(1R,2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]cyclopentyl] ethanethioate?
The InChIKey is LMJHTPFOXDZYJP-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H18F2N2O4S/c1-8(22)26-12-4-2-3-11(12)20-16-10-7-9(17-23-5-6-24-17)13(18)14(19)15(10)25-21-16/h7,11-12,17H,2-6H2,1H3,(H,20,21)/t11-,12+/m0/s1.
What are the key properties of S-[(1R,2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]cyclopentyl] ethanethioate?
S-[(1R,2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]cyclopentyl] ethanethioate has a molecular weight of 384.40 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1R,2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]cyclopentyl] ethanethioate is sourced from PubChem (CID 146539206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).