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

C20H19Cl2NO5S2 — CID 53324012

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(5-chlorothiophen-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(-c4ccc(Cl)s4)s3)c2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H19Cl2NO5S2/c21-11-2-1-9(20-19(27)18(26)17(25)12(8-24)28-20)5-10(11)6-16-23-7-14(30-16)13-3-4-15(22)29-13/h1-5,7,12,17-20,24-27H,6,8H2/t12-,17-,18+,19?,20+/m1/s1
InChIKeyLCPLNMQMXPLKAH-MNSZUBNYSA-N
MW488.41 g/mol
LogP3.28
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(5-chlorothiophen-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-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 53324012) has the molecular formula C20H19Cl2NO5S2 and a molecular weight of 488.41 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(5-chlorothiophen-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-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID53324012
Molecular FormulaC20H19Cl2NO5S2
Molecular Weight488.41 g/mol
Exact Mass487.01
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(5-chlorothiophen-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(-c4ccc(Cl)s4)s3)c2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H19Cl2NO5S2/c21-11-2-1-9(20-19(27)18(26)17(25)12(8-24)28-20)5-10(11)6-16-23-7-14(30-16)13-3-4-15(22)29-13/h1-5,7,12,17-20,24-27H,6,8H2/t12-,17-,18+,19?,20+/m1/s1
InChIKeyLCPLNMQMXPLKAH-MNSZUBNYSA-N
XLogP3.28
TPSA103.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(5-chlorothiophen-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-(5-chlorothiophen-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-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 53324012) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(5-chlorothiophen-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-(5-chlorothiophen-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-(5-chlorothiophen-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(-c4ccc(Cl)s4)s3)c2)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is LCPLNMQMXPLKAH-MNSZUBNYSA-N. The full InChI is InChI=1S/C20H19Cl2NO5S2/c21-11-2-1-9(20-19(27)18(26)17(25)12(8-24)28-20)5-10(11)6-16-23-7-14(30-16)13-3-4-15(22)29-13/h1-5,7,12,17-20,24-27H,6,8H2/t12-,17-,18+,19?,20+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(5-chlorothiophen-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-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 488.41 g/mol, XLogP of 3.28, 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-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 53324012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).