(2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol

C17H17BrClN5O4S2 — CID 175239111

About (2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol

(2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol (PubChem CID 175239111) has the molecular formula C17H17BrClN5O4S2 and a molecular weight of 534.85 g/mol. Its IUPAC name is (2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol.

Molecular Properties

• Compound Name: (2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol
• PubChem CID: 175239111
• Molecular Formula: C17H17BrClN5O4S2
• Molecular Weight: 534.85 g/mol
• Exact Mass: 532.96
• IUPAC Name: (2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol
• SMILES: CO[C@@H]1[C@H](S)O[C@@H](CO)[C@@H](O)[C@@]1(c1cncc(Br)c1)n1cc(-c2nc(Cl)cs2)nn1
• InChI: InChI=1S/C17H17BrClN5O4S2/c1-27-14-16(29)28-11(6-25)13(26)17(14,8-2-9(18)4-20-3-8)24-5-10(22-23-24)15-21-12(19)7-30-15/h2-5,7,11,13-14,16,25-26,29H,6H2,1H3/t11-,13+,14+,16-,17+/m0/s1
• InChIKey: NKRSGXISMLZAHI-WEBKGQRMSA-N
• XLogP: 1.98
• TPSA: 115.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.85
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol?

The IUPAC name of (2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol (CID 175239111) is (2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol.

What is the SMILES notation for (2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol?

The canonical SMILES for (2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol is CO[C@@H]1[C@H](S)O[C@@H](CO)[C@@H](O)[C@@]1(c1cncc(Br)c1)n1cc(-c2nc(Cl)cs2)nn1.

What is the InChIKey of (2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol?

The InChIKey is NKRSGXISMLZAHI-WEBKGQRMSA-N. The full InChI is InChI=1S/C17H17BrClN5O4S2/c1-27-14-16(29)28-11(6-25)13(26)17(14,8-2-9(18)4-20-3-8)24-5-10(22-23-24)15-21-12(19)7-30-15/h2-5,7,11,13-14,16,25-26,29H,6H2,1H3/t11-,13+,14+,16-,17+/m0/s1.

What are the key properties of (2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol?

(2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol has a molecular weight of 534.85 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5S,6S)-4-(5-bromo-3-pyridinyl)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol is sourced from PubChem (CID 175239111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).