(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

C59H54F8N8O22S7 — CID 158691721

IUPAC(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
SMILESCS(=O)(=O)C[C@H]1CN(c2noc3c(F)c(F)c(C4OCCO4)cc23)C(=O)S1.CS(=O)(=O)OC[C@H]1CN(c2noc3c(F)c(F)c(C4OCCO4)cc23)C(=O)S1.CSC[C@H]1CN(c2noc3c(F)c(F)c(C4OCCO4)cc23)C(=O)S1.O=C1S[C@@H](CO)CN1c1noc2c(F)c(F)c(C3OCCO3)cc12
InChIInChI=1S/C15H14F2N2O7S2.C15H14F2N2O6S2.C15H14F2N2O4S2.C14H12F2N2O5S/c1-28(21,22)25-6-7-5-19(15(20)27-7)13-9-4-8(14-23-2-3-24-14)10(16)11(17)12(9)26-18-13;1-27(21,22)6-7-5-19(15(20)26-7)13-9-4-8(14-23-2-3-24-14)10(16)11(17)12(9)25-18-13;1-24-6-7-5-19(15(20)25-7)13-9-4-8(14-21-2-3-22-14)10(16)11(17)12(9)23-18-13;15-9-7(13-21-1-2-22-13)3-8-11(10(9)16)23-17-12(8)18-4-6(5-19)24-14(18)20/h4,7,14H,2-3,5-6H2,1H3;4,7,14H,2-3,5-6H2,1H3;4,7,14H,2-3,5-6H2,1H3;3,6,13,19H,1-2,4-5H2/t3*7-;6-/m1111/s1
InChIKeyIGKWALJWYLRLAR-QCLACQAYSA-N
MW1603.57 g/mol
LogP10.15
Rot. Bonds16

About (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

(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 (PubChem CID 158691721) has the molecular formula C59H54F8N8O22S7 and a molecular weight of 1603.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158691721
Molecular FormulaC59H54F8N8O22S7
Molecular Weight1603.57 g/mol
Exact Mass1602.13
IUPAC Name(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
SMILESCS(=O)(=O)C[C@H]1CN(c2noc3c(F)c(F)c(C4OCCO4)cc23)C(=O)S1.CS(=O)(=O)OC[C@H]1CN(c2noc3c(F)c(F)c(C4OCCO4)cc23)C(=O)S1.CSC[C@H]1CN(c2noc3c(F)c(F)c(C4OCCO4)cc23)C(=O)S1.O=C1S[C@@H](CO)CN1c1noc2c(F)c(F)c(C3OCCO3)cc12
InChIInChI=1S/C15H14F2N2O7S2.C15H14F2N2O6S2.C15H14F2N2O4S2.C14H12F2N2O5S/c1-28(21,22)25-6-7-5-19(15(20)27-7)13-9-4-8(14-23-2-3-24-14)10(16)11(17)12(9)26-18-13;1-27(21,22)6-7-5-19(15(20)26-7)13-9-4-8(14-23-2-3-24-14)10(16)11(17)12(9)25-18-13;1-24-6-7-5-19(15(20)25-7)13-9-4-8(14-21-2-3-22-14)10(16)11(17)12(9)23-18-13;15-9-7(13-21-1-2-22-13)3-8-11(10(9)16)23-17-12(8)18-4-6(5-19)24-14(18)20/h4,7,14H,2-3,5-6H2,1H3;4,7,14H,2-3,5-6H2,1H3;4,7,14H,2-3,5-6H2,1H3;3,6,13,19H,1-2,4-5H2/t3*7-;6-/m1111/s1
InChIKeyIGKWALJWYLRLAR-QCLACQAYSA-N
XLogP10.15
TPSA356.94 Ų
H-Bond Donors1
H-Bond Acceptors31
Rotatable Bonds16
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001603.57
LogP ≤ 510.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CS(=O)(=O)C[C@H]1CN(c2noc3c(F)c(F)c(C4OCCO4)cc23)C(=O)S1.CS(=O)(=O)OC[C@H]1CN(c2noc3c(F)c(F)c(C4OCCO4)cc23)C(=O)S1.CSC[C@H]1CN(c2noc3c(F)c(F)c(C4OCCO4)cc23)C(=O)S1.O=C1S[C@@H](CO)CN1c1noc2c(F)c(F)c(C3OCCO3)cc12.
What is the InChIKey of (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?
The InChIKey is IGKWALJWYLRLAR-QCLACQAYSA-N. The full InChI is InChI=1S/C15H14F2N2O7S2.C15H14F2N2O6S2.C15H14F2N2O4S2.C14H12F2N2O5S/c1-28(21,22)25-6-7-5-19(15(20)27-7)13-9-4-8(14-23-2-3-24-14)10(16)11(17)12(9)26-18-13;1-27(21,22)6-7-5-19(15(20)26-7)13-9-4-8(14-23-2-3-24-14)10(16)11(17)12(9)25-18-13;1-24-6-7-5-19(15(20)25-7)13-9-4-8(14-21-2-3-22-14)10(16)11(17)12(9)23-18-13;15-9-7(13-21-1-2-22-13)3-8-11(10(9)16)23-17-12(8)18-4-6(5-19)24-14(18)20/h4,7,14H,2-3,5-6H2,1H3;4,7,14H,2-3,5-6H2,1H3;4,7,14H,2-3,5-6H2,1H3;3,6,13,19H,1-2,4-5H2/t3*7-;6-/m1111/s1.
What are the key properties of (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?
(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 has a molecular weight of 1603.57 g/mol, XLogP of 10.15, 16 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158691721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).