[(3R,5S,6R)-3,5-diacetyloxy-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxan-2-yl]methyl acetate

C23H21Cl3N4O8S2 — CID 160768525

About [(3R,5S,6R)-3,5-diacetyloxy-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxan-2-yl]methyl acetate

[(3R,5S,6R)-3,5-diacetyloxy-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxan-2-yl]methyl acetate (PubChem CID 160768525) has the molecular formula C23H21Cl3N4O8S2 and a molecular weight of 651.93 g/mol. Its IUPAC name is [(3R,5S,6R)-3,5-diacetyloxy-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,5S,6R)-3,5-diacetyloxy-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxan-2-yl]methyl acetate
• PubChem CID: 160768525
• Molecular Formula: C23H21Cl3N4O8S2
• Molecular Weight: 651.93 g/mol
• Exact Mass: 649.99
• IUPAC Name: [(3R,5S,6R)-3,5-diacetyloxy-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@H](Sc2cc(Cl)c(Cl)c(Cl)c2)[C@@H](OC(C)=O)C(n2cc(-c3csc(=O)[nH]3)nn2)[C@H]1OC(C)=O
• InChI: InChI=1S/C23H21Cl3N4O8S2/c1-9(31)35-7-17-20(36-10(2)32)19(30-6-15(28-29-30)16-8-39-23(34)27-16)21(37-11(3)33)22(38-17)40-12-4-13(24)18(26)14(25)5-12/h4-6,8,17,19-22H,7H2,1-3H3,(H,27,34)/t17?,19?,20-,21-,22+/m0/s1
• InChIKey: RYZUCJDBGQWDBP-JYACULSFSA-N
• XLogP: 4.14
• TPSA: 151.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.93
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6R)-3,5-diacetyloxy-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxan-2-yl]methyl acetate?

The IUPAC name of [(3R,5S,6R)-3,5-diacetyloxy-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxan-2-yl]methyl acetate (CID 160768525) is [(3R,5S,6R)-3,5-diacetyloxy-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,5S,6R)-3,5-diacetyloxy-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,5S,6R)-3,5-diacetyloxy-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](Sc2cc(Cl)c(Cl)c(Cl)c2)[C@@H](OC(C)=O)C(n2cc(-c3csc(=O)[nH]3)nn2)[C@H]1OC(C)=O.

What is the InChIKey of [(3R,5S,6R)-3,5-diacetyloxy-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxan-2-yl]methyl acetate?

The InChIKey is RYZUCJDBGQWDBP-JYACULSFSA-N. The full InChI is InChI=1S/C23H21Cl3N4O8S2/c1-9(31)35-7-17-20(36-10(2)32)19(30-6-15(28-29-30)16-8-39-23(34)27-16)21(37-11(3)33)22(38-17)40-12-4-13(24)18(26)14(25)5-12/h4-6,8,17,19-22H,7H2,1-3H3,(H,27,34)/t17?,19?,20-,21-,22+/m0/s1.

What are the key properties of [(3R,5S,6R)-3,5-diacetyloxy-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxan-2-yl]methyl acetate?

[(3R,5S,6R)-3,5-diacetyloxy-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxan-2-yl]methyl acetate has a molecular weight of 651.93 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,6R)-3,5-diacetyloxy-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 160768525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).