(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-methyloxane-3,4,5-triol

C20H20ClNO5S — CID 123741023

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-methyloxane-3,4,5-triol
SMILESC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H20ClNO5S/c1-10-17(23)18(24)19(25)20(27-10)11-4-5-13(21)12(7-11)8-16-22-9-15(28-16)14-3-2-6-26-14/h2-7,9-10,17-20,23-25H,8H2,1H3/t10-,17-,18-,19-,20+/m1/s1
InChIKeyJJXSOWGCBMOKAN-LBLCQNMJSA-N
MW421.90 g/mol
LogP3.19
Rot. Bonds4

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-methyloxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-methyloxane-3,4,5-triol (PubChem CID 123741023) has the molecular formula C20H20ClNO5S and a molecular weight of 421.90 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-methyloxane-3,4,5-triol
PubChem CID123741023
Molecular FormulaC20H20ClNO5S
Molecular Weight421.90 g/mol
Exact Mass421.08
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-methyloxane-3,4,5-triol
SMILESC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H20ClNO5S/c1-10-17(23)18(24)19(25)20(27-10)11-4-5-13(21)12(7-11)8-16-22-9-15(28-16)14-3-2-6-26-14/h2-7,9-10,17-20,23-25H,8H2,1H3/t10-,17-,18-,19-,20+/m1/s1
InChIKeyJJXSOWGCBMOKAN-LBLCQNMJSA-N
XLogP3.19
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-methyloxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-methyloxane-3,4,5-triol (CID 123741023) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-methyloxane-3,4,5-triol is C[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-methyloxane-3,4,5-triol?
The InChIKey is JJXSOWGCBMOKAN-LBLCQNMJSA-N. The full InChI is InChI=1S/C20H20ClNO5S/c1-10-17(23)18(24)19(25)20(27-10)11-4-5-13(21)12(7-11)8-16-22-9-15(28-16)14-3-2-6-26-14/h2-7,9-10,17-20,23-25H,8H2,1H3/t10-,17-,18-,19-,20+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-methyloxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-methyloxane-3,4,5-triol has a molecular weight of 421.90 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 123741023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).