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

C24H21Cl2F3N4O7S2 — CID 145440167

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

[(3R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 145440167) has the molecular formula C24H21Cl2F3N4O7S2 and a molecular weight of 669.49 g/mol. Its IUPAC name is [(3R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]triazol-1-yl]oxan-2-yl]methyl acetate
• PubChem CID: 145440167
• Molecular Formula: C24H21Cl2F3N4O7S2
• Molecular Weight: 669.49 g/mol
• Exact Mass: 668.02
• IUPAC Name: [(3R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]triazol-1-yl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@H](Sc2ccc(Cl)c(Cl)c2)C(OC(C)=O)C(n2cc(-c3nc(C(F)(F)F)cs3)nn2)[C@H]1OC(C)=O
• InChI: InChI=1S/C24H21Cl2F3N4O7S2/c1-10(34)37-8-17-20(38-11(2)35)19(33-7-16(31-32-33)22-30-18(9-41-22)24(27,28)29)21(39-12(3)36)23(40-17)42-13-4-5-14(25)15(26)6-13/h4-7,9,17,19-21,23H,8H2,1-3H3/t17?,19?,20-,21?,23+/m0/s1
• InChIKey: TXMOOJBNDIYTCU-FJVPHYRJSA-N
• XLogP: 5.21
• TPSA: 131.73 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	669.49
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]triazol-1-yl]oxan-2-yl]methyl acetate (CID 145440167) is [(3R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]triazol-1-yl]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(3R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]triazol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](Sc2ccc(Cl)c(Cl)c2)C(OC(C)=O)C(n2cc(-c3nc(C(F)(F)F)cs3)nn2)[C@H]1OC(C)=O.

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

The InChIKey is TXMOOJBNDIYTCU-FJVPHYRJSA-N. The full InChI is InChI=1S/C24H21Cl2F3N4O7S2/c1-10(34)37-8-17-20(38-11(2)35)19(33-7-16(31-32-33)22-30-18(9-41-22)24(27,28)29)21(39-12(3)36)23(40-17)42-13-4-5-14(25)15(26)6-13/h4-7,9,17,19-21,23H,8H2,1-3H3/t17?,19?,20-,21?,23+/m0/s1.

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

[(3R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 669.49 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 145440167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).