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

C20H20ClNO5S2 — CID 53325314

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4cccs4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H20ClNO5S2/c21-12-4-3-10(20-19(26)18(25)17(24)13(9-23)27-20)6-11(12)7-16-22-8-15(29-16)14-2-1-5-28-14/h1-6,8,13,17-20,23-26H,7,9H2/t13-,17-,18+,19-,20+/m1/s1
InChIKeyRCRKFQSGXPJTNW-RHFUSZHNSA-N
MW453.97 g/mol
LogP2.63
Rot. Bonds5

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

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 53325314) has the molecular formula C20H20ClNO5S2 and a molecular weight of 453.97 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID53325314
Molecular FormulaC20H20ClNO5S2
Molecular Weight453.97 g/mol
Exact Mass453.05
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4cccs4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H20ClNO5S2/c21-12-4-3-10(20-19(26)18(25)17(24)13(9-23)27-20)6-11(12)7-16-22-8-15(29-16)14-2-1-5-28-14/h1-6,8,13,17-20,23-26H,7,9H2/t13-,17-,18+,19-,20+/m1/s1
InChIKeyRCRKFQSGXPJTNW-RHFUSZHNSA-N
XLogP2.63
TPSA103.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-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-thiophen-2-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 53325314) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4cccs4)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-thiophen-2-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is RCRKFQSGXPJTNW-RHFUSZHNSA-N. The full InChI is InChI=1S/C20H20ClNO5S2/c21-12-4-3-10(20-19(26)18(25)17(24)13(9-23)27-20)6-11(12)7-16-22-8-15(29-16)14-2-1-5-28-14/h1-6,8,13,17-20,23-26H,7,9H2/t13-,17-,18+,19-,20+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 453.97 g/mol, XLogP of 2.63, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 53325314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).