[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]methyl acetate

C22H22ClN5O7S2 — CID 139328334

About [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 139328334) has the molecular formula C22H22ClN5O7S2 and a molecular weight of 568.03 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]methyl acetate
• PubChem CID: 139328334
• Molecular Formula: C22H22ClN5O7S2
• Molecular Weight: 568.03 g/mol
• Exact Mass: 567.06
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](Sc2cncc(Cl)c2)[C@H](OC(C)=O)[C@@H](n2cc(-c3nccs3)nn2)[C@H]1OC(C)=O
• InChI: InChI=1S/C22H22ClN5O7S2/c1-11(29)32-10-17-19(33-12(2)30)18(28-9-16(26-27-28)21-25-4-5-36-21)20(34-13(3)31)22(35-17)37-15-6-14(23)7-24-8-15/h4-9,17-20,22H,10H2,1-3H3/t17-,18+,19+,20-,22-/m1/s1
• InChIKey: ZXERKWLONJZZIC-VRRLNDPFSA-N
• XLogP: 2.93
• TPSA: 144.62 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.03
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]methyl acetate (CID 139328334) is [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Sc2cncc(Cl)c2)[C@H](OC(C)=O)[C@@H](n2cc(-c3nccs3)nn2)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]methyl acetate?

The InChIKey is ZXERKWLONJZZIC-VRRLNDPFSA-N. The full InChI is InChI=1S/C22H22ClN5O7S2/c1-11(29)32-10-17-19(33-12(2)30)18(28-9-16(26-27-28)21-25-4-5-36-21)20(34-13(3)31)22(35-17)37-15-6-14(23)7-24-8-15/h4-9,17-20,22H,10H2,1-3H3/t17-,18+,19+,20-,22-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 568.03 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 139328334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).