(3aR,7aS)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-one

C17H16F2N2O4S — CID 146499738

IUPAC(3aR,7aS)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-one
SMILESO=C1S[C@H]2CCCC[C@H]2N1c1noc2c(F)c(F)c(C3OCCO3)cc12
InChIInChI=1S/C17H16F2N2O4S/c18-12-8(16-23-5-6-24-16)7-9-14(13(12)19)25-20-15(9)21-10-3-1-2-4-11(10)26-17(21)22/h7,10-11,16H,1-6H2/t10-,11+/m1/s1
InChIKeyGZJOJBJFOQMTBU-MNOVXSKESA-N
MW382.39 g/mol
LogP4.14
Rot. Bonds2

About (3aR,7aS)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-one

(3aR,7aS)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-one (PubChem CID 146499738) has the molecular formula C17H16F2N2O4S and a molecular weight of 382.39 g/mol. Its IUPAC name is (3aR,7aS)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name(3aR,7aS)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-one
PubChem CID146499738
Molecular FormulaC17H16F2N2O4S
Molecular Weight382.39 g/mol
Exact Mass382.08
IUPAC Name(3aR,7aS)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-one
SMILESO=C1S[C@H]2CCCC[C@H]2N1c1noc2c(F)c(F)c(C3OCCO3)cc12
InChIInChI=1S/C17H16F2N2O4S/c18-12-8(16-23-5-6-24-16)7-9-14(13(12)19)25-20-15(9)21-10-3-1-2-4-11(10)26-17(21)22/h7,10-11,16H,1-6H2/t10-,11+/m1/s1
InChIKeyGZJOJBJFOQMTBU-MNOVXSKESA-N
XLogP4.14
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,7aS)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-one with MolForge

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Related Compounds

7-fluoro-6-(2-methylmorpholin-4-yl)-3-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-yl)-1,2-benzoxazole-5-carbaldehyde
CID 146539737
(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
3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(methylsulfanylmethyl)-1,3-thiazolidin-2-one
CID 146539190
3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(iodomethyl)-1,3-thiazol-2-one
CID 146499721
3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-ethyl-1,3-thiazol-2-one
CID 146499720
2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]ethane-1,1-diol
CID 146539177
(5R)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(hydroxymethyl)-1,3-thiazolidin-2-one;(5R)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(methylsulfanylmethyl)-1,3-thiazolidin-2-one;(5R)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(methylsulfonylmethyl)-1,3-thiazolidin-2-one;[(5R)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-thiazolidin-5-yl]methyl methanesulfonate
CID 158691721
3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one
CID 90316778
3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-4-(methylsulfanylmethyl)-1,3-oxazolidin-2-one
CID 90284579
3-[5-(1,3-dioxolan-2-yl)-7-fluoro-6-[(2S)-2-methylmorpholin-4-yl]-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one
CID 144673337
3-[6-[(2R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one;fluoromethane
CID 144673365
3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one;ethene
CID 144673386

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-one?
The IUPAC name of (3aR,7aS)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-one (CID 146499738) is (3aR,7aS)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-one.
What is the SMILES notation for (3aR,7aS)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-one?
The canonical SMILES for (3aR,7aS)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-one is O=C1S[C@H]2CCCC[C@H]2N1c1noc2c(F)c(F)c(C3OCCO3)cc12.
What is the InChIKey of (3aR,7aS)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-one?
The InChIKey is GZJOJBJFOQMTBU-MNOVXSKESA-N. The full InChI is InChI=1S/C17H16F2N2O4S/c18-12-8(16-23-5-6-24-16)7-9-14(13(12)19)25-20-15(9)21-10-3-1-2-4-11(10)26-17(21)22/h7,10-11,16H,1-6H2/t10-,11+/m1/s1.
What are the key properties of (3aR,7aS)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-one?
(3aR,7aS)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-one has a molecular weight of 382.39 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-one is sourced from PubChem (CID 146499738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).