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

C21H28ClNO6S — CID 53320040

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pentoxy-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCOc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)ccc2Cl)s1
InChIInChI=1S/C21H28ClNO6S/c1-2-3-4-7-28-17-10-23-16(30-17)9-13-8-12(5-6-14(13)22)21-20(27)19(26)18(25)15(11-24)29-21/h5-6,8,10,15,18-21,24-27H,2-4,7,9,11H2,1H3/t15-,18-,19+,20?,21+/m1/s1
InChIKeyMHVLUKCPMDEWSA-DXEDAVMJSA-N
MW457.98 g/mol
LogP2.47
Rot. Bonds9

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

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pentoxy-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 53320040) has the molecular formula C21H28ClNO6S and a molecular weight of 457.98 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pentoxy-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-pentoxy-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID53320040
Molecular FormulaC21H28ClNO6S
Molecular Weight457.98 g/mol
Exact Mass457.13
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pentoxy-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCOc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)ccc2Cl)s1
InChIInChI=1S/C21H28ClNO6S/c1-2-3-4-7-28-17-10-23-16(30-17)9-13-8-12(5-6-14(13)22)21-20(27)19(26)18(25)15(11-24)29-21/h5-6,8,10,15,18-21,24-27H,2-4,7,9,11H2,1H3/t15-,18-,19+,20?,21+/m1/s1
InChIKeyMHVLUKCPMDEWSA-DXEDAVMJSA-N
XLogP2.47
TPSA112.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.98
LogP ≤ 52.47
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-pentoxy-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-pentoxy-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-pentoxy-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 53320040) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pentoxy-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-pentoxy-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-pentoxy-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCOc1cnc(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-pentoxy-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MHVLUKCPMDEWSA-DXEDAVMJSA-N. The full InChI is InChI=1S/C21H28ClNO6S/c1-2-3-4-7-28-17-10-23-16(30-17)9-13-8-12(5-6-14(13)22)21-20(27)19(26)18(25)15(11-24)29-21/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-pentoxy-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pentoxy-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 457.98 g/mol, XLogP of 2.47, 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-pentoxy-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 53320040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).