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

C20H19ClINO5S — CID 86680892

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

(2S,3R,4R,5S,6S)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol (PubChem CID 86680892) has the molecular formula C20H19ClINO5S and a molecular weight of 547.80 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6S)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
• PubChem CID: 86680892
• Molecular Formula: C20H19ClINO5S
• Molecular Weight: 547.80 g/mol
• Exact Mass: 546.97
• IUPAC Name: (2S,3R,4R,5S,6S)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
• SMILES: O[C@@H]1[C@@H](O)[C@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)O[C@H](CI)[C@H]1O
• InChI: InChI=1S/C20H19ClINO5S/c21-12-4-3-10(20-19(26)18(25)17(24)14(8-22)28-20)6-11(12)7-16-23-9-15(29-16)13-2-1-5-27-13/h1-6,9,14,17-20,24-26H,7-8H2/t14-,17-,18+,19-,20+/m1/s1
• InChIKey: WKSJXBKJQJEFIK-QSWMPLQWSA-N
• XLogP: 3.60
• TPSA: 95.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.80
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4R,5S,6S)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol (CID 86680892) is (2S,3R,4R,5S,6S)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (2S,3R,4R,5S,6S)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol is O[C@@H]1[C@@H](O)[C@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)O[C@H](CI)[C@H]1O.

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

The InChIKey is WKSJXBKJQJEFIK-QSWMPLQWSA-N. The full InChI is InChI=1S/C20H19ClINO5S/c21-12-4-3-10(20-19(26)18(25)17(24)14(8-22)28-20)6-11(12)7-16-23-9-15(29-16)13-2-1-5-27-13/h1-6,9,14,17-20,24-26H,7-8H2/t14-,17-,18+,19-,20+/m1/s1.

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

(2S,3R,4R,5S,6S)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol has a molecular weight of 547.80 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6S)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol is sourced from PubChem (CID 86680892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).