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

C24H26ClNO7S — CID 53329034

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

(2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-(prop-2-enoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 53329034) has the molecular formula C24H26ClNO7S and a molecular weight of 507.99 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-(prop-2-enoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-(prop-2-enoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 53329034
• Molecular Formula: C24H26ClNO7S
• Molecular Weight: 507.99 g/mol
• Exact Mass: 507.11
• IUPAC Name: (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-(prop-2-enoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C=CCOCc1cc(Cl)c(Cc2ncc(-c3ccco3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C24H26ClNO7S/c1-2-5-31-12-14-8-16(25)13(9-20-26-10-19(34-20)17-4-3-6-32-17)7-15(14)24-23(30)22(29)21(28)18(11-27)33-24/h2-4,6-8,10,18,21-24,27-30H,1,5,9,11-12H2/t18-,21-,22+,23-,24+/m1/s1
• InChIKey: RJEGCFFRPPVKDZ-MWFZDGHISA-N
• XLogP: 2.86
• TPSA: 125.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.99
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-(prop-2-enoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-(prop-2-enoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 53329034) is (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-(prop-2-enoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-(prop-2-enoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-(prop-2-enoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is C=CCOCc1cc(Cl)c(Cc2ncc(-c3ccco3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-(prop-2-enoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is RJEGCFFRPPVKDZ-MWFZDGHISA-N. The full InChI is InChI=1S/C24H26ClNO7S/c1-2-5-31-12-14-8-16(25)13(9-20-26-10-19(34-20)17-4-3-6-32-17)7-15(14)24-23(30)22(29)21(28)18(11-27)33-24/h2-4,6-8,10,18,21-24,27-30H,1,5,9,11-12H2/t18-,21-,22+,23-,24+/m1/s1.

What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-(prop-2-enoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-(prop-2-enoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 507.99 g/mol, XLogP of 2.86, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-(prop-2-enoxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 53329034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).