[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-cyano-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate

C27H28N2O6S — CID 89492705

IUPAC[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-cyano-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
SMILESCC[C@H]1O[C@@H](c2ccc(C#N)c(Cc3ncc(-c4ccco4)s3)c2)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C27H28N2O6S/c1-5-21-15(2)25(33-16(3)30)27(34-17(4)31)26(35-21)18-8-9-19(13-28)20(11-18)12-24-29-14-23(36-24)22-7-6-10-32-22/h6-11,14-15,21,25-27H,5,12H2,1-4H3/t15-,21-,25+,26+,27?/m1/s1
InChIKeyAYONYYCOKNXGSF-XOEKRPIPSA-N
MW508.60 g/mol
LogP5.21
Rot. Bonds7

About [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-cyano-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate

[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-cyano-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate (PubChem CID 89492705) has the molecular formula C27H28N2O6S and a molecular weight of 508.60 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-cyano-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-cyano-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
PubChem CID89492705
Molecular FormulaC27H28N2O6S
Molecular Weight508.60 g/mol
Exact Mass508.17
IUPAC Name[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-cyano-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
SMILESCC[C@H]1O[C@@H](c2ccc(C#N)c(Cc3ncc(-c4ccco4)s3)c2)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C27H28N2O6S/c1-5-21-15(2)25(33-16(3)30)27(34-17(4)31)26(35-21)18-8-9-19(13-28)20(11-18)12-24-29-14-23(36-24)22-7-6-10-32-22/h6-11,14-15,21,25-27H,5,12H2,1-4H3/t15-,21-,25+,26+,27?/m1/s1
InChIKeyAYONYYCOKNXGSF-XOEKRPIPSA-N
XLogP5.21
TPSA111.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.60
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-cyano-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-cyano-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-cyano-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate (CID 89492705) is [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-cyano-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-cyano-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-cyano-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate is CC[C@H]1O[C@@H](c2ccc(C#N)c(Cc3ncc(-c4ccco4)s3)c2)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-cyano-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate?
The InChIKey is AYONYYCOKNXGSF-XOEKRPIPSA-N. The full InChI is InChI=1S/C27H28N2O6S/c1-5-21-15(2)25(33-16(3)30)27(34-17(4)31)26(35-21)18-8-9-19(13-28)20(11-18)12-24-29-14-23(36-24)22-7-6-10-32-22/h6-11,14-15,21,25-27H,5,12H2,1-4H3/t15-,21-,25+,26+,27?/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-cyano-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate?
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-cyano-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate has a molecular weight of 508.60 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-cyano-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate is sourced from PubChem (CID 89492705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).