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

C19H24ClNO5S2 — CID 53320041

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-propylsulfanyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCSc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)ccc2Cl)s1
InChIInChI=1S/C19H24ClNO5S2/c1-2-5-27-15-8-21-14(28-15)7-11-6-10(3-4-12(11)20)19-18(25)17(24)16(23)13(9-22)26-19/h3-4,6,8,13,16-19,22-25H,2,5,7,9H2,1H3/t13-,16-,17+,18?,19+/m1/s1
InChIKeyFAHJEBQCCSGNCC-ANLHIERVSA-N
MW445.99 g/mol
LogP2.40
Rot. Bonds7

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

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-propylsulfanyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 53320041) has the molecular formula C19H24ClNO5S2 and a molecular weight of 445.99 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-propylsulfanyl-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-propylsulfanyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID53320041
Molecular FormulaC19H24ClNO5S2
Molecular Weight445.99 g/mol
Exact Mass445.08
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-propylsulfanyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCSc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)ccc2Cl)s1
InChIInChI=1S/C19H24ClNO5S2/c1-2-5-27-15-8-21-14(28-15)7-11-6-10(3-4-12(11)20)19-18(25)17(24)16(23)13(9-22)26-19/h3-4,6,8,13,16-19,22-25H,2,5,7,9H2,1H3/t13-,16-,17+,18?,19+/m1/s1
InChIKeyFAHJEBQCCSGNCC-ANLHIERVSA-N
XLogP2.40
TPSA103.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.99
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-propylsulfanyl-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-propylsulfanyl-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-propylsulfanyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 53320041) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-propylsulfanyl-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-propylsulfanyl-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-propylsulfanyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCSc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)ccc2Cl)s1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-propylsulfanyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is FAHJEBQCCSGNCC-ANLHIERVSA-N. The full InChI is InChI=1S/C19H24ClNO5S2/c1-2-5-27-15-8-21-14(28-15)7-11-6-10(3-4-12(11)20)19-18(25)17(24)16(23)13(9-22)26-19/h3-4,6,8,13,16-19,22-25H,2,5,7,9H2,1H3/t13-,16-,17+,18?,19+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-propylsulfanyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-propylsulfanyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 445.99 g/mol, XLogP of 2.40, 7 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-propylsulfanyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 53320041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).