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

C21H28ClNO5S2 — CID 53320042

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pentylsulfanyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCSc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)ccc2Cl)s1
InChIInChI=1S/C21H28ClNO5S2/c1-2-3-4-7-29-17-10-23-16(30-17)9-13-8-12(5-6-14(13)22)21-20(27)19(26)18(25)15(11-24)28-21/h5-6,8,10,15,18-21,24-27H,2-4,7,9,11H2,1H3/t15-,18-,19+,20?,21+/m1/s1
InChIKeyQDMONWYACIIUKC-DXEDAVMJSA-N
MW474.04 g/mol
LogP3.18
Rot. Bonds9

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

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pentylsulfanyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 53320042) has the molecular formula C21H28ClNO5S2 and a molecular weight of 474.04 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pentylsulfanyl-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-pentylsulfanyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID53320042
Molecular FormulaC21H28ClNO5S2
Molecular Weight474.04 g/mol
Exact Mass473.11
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pentylsulfanyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCSc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)ccc2Cl)s1
InChIInChI=1S/C21H28ClNO5S2/c1-2-3-4-7-29-17-10-23-16(30-17)9-13-8-12(5-6-14(13)22)21-20(27)19(26)18(25)15(11-24)28-21/h5-6,8,10,15,18-21,24-27H,2-4,7,9,11H2,1H3/t15-,18-,19+,20?,21+/m1/s1
InChIKeyQDMONWYACIIUKC-DXEDAVMJSA-N
XLogP3.18
TPSA103.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.04
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pentylsulfanyl-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-pentylsulfanyl-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-pentylsulfanyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 53320042) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pentylsulfanyl-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-pentylsulfanyl-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-pentylsulfanyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCSc1cnc(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-pentylsulfanyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is QDMONWYACIIUKC-DXEDAVMJSA-N. The full InChI is InChI=1S/C21H28ClNO5S2/c1-2-3-4-7-29-17-10-23-16(30-17)9-13-8-12(5-6-14(13)22)21-20(27)19(26)18(25)15(11-24)28-21/h5-6,8,10,15,18-21,24-27H,2-4,7,9,11H2,1H3/t15-,18-,19+,20?,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pentylsulfanyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pentylsulfanyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 474.04 g/mol, XLogP of 3.18, 9 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-pentylsulfanyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 53320042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).