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

C23H22Cl2N6O7S2 — CID 155251504

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

[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-5H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 155251504) has the molecular formula C23H22Cl2N6O7S2 and a molecular weight of 629.50 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-5H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-5H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate
• PubChem CID: 155251504
• Molecular Formula: C23H22Cl2N6O7S2
• Molecular Weight: 629.50 g/mol
• Exact Mass: 628.04
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-5H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](Sc2cnc(C#N)c(Cl)c2)[C@H](OC(C)=O)[C@@H](n2cc(C3(Cl)CSC=N3)nn2)[C@H]1OC(C)=O
• InChI: InChI=1S/C23H22Cl2N6O7S2/c1-11(32)35-8-17-20(36-12(2)33)19(31-7-18(29-30-31)23(25)9-39-10-28-23)21(37-13(3)34)22(38-17)40-14-4-15(24)16(5-26)27-6-14/h4,6-7,10,17,19-22H,8-9H2,1-3H3/t17-,19+,20+,21-,22-,23?/m1/s1
• InChIKey: VZTGDEUHJOKUFQ-IIIVKNBZSA-N
• XLogP: 2.85
• TPSA: 167.88 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.50
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-5H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate (CID 155251504) is [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-5H-1,3-thiazol-4-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-6-cyano-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-5H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-5H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Sc2cnc(C#N)c(Cl)c2)[C@H](OC(C)=O)[C@@H](n2cc(C3(Cl)CSC=N3)nn2)[C@H]1OC(C)=O.

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

The InChIKey is VZTGDEUHJOKUFQ-IIIVKNBZSA-N. The full InChI is InChI=1S/C23H22Cl2N6O7S2/c1-11(32)35-8-17-20(36-12(2)33)19(31-7-18(29-30-31)23(25)9-39-10-28-23)21(37-13(3)34)22(38-17)40-14-4-15(24)16(5-26)27-6-14/h4,6-7,10,17,19-22H,8-9H2,1-3H3/t17-,19+,20+,21-,22-,23?/m1/s1.

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

[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-5H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 629.50 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-5H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 155251504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).