[(2S,3R,4R,5S,6R)-5-[(4-chlorophenyl)methoxy]-6-ethylsulfanyl-4-(imidazole-1-carbothioyloxy)-2-methyloxan-3-yl] benzoate

C26H27ClN2O5S2 — CID 11706610

About [(2S,3R,4R,5S,6R)-5-[(4-chlorophenyl)methoxy]-6-ethylsulfanyl-4-(imidazole-1-carbothioyloxy)-2-methyloxan-3-yl] benzoate

[(2S,3R,4R,5S,6R)-5-[(4-chlorophenyl)methoxy]-6-ethylsulfanyl-4-(imidazole-1-carbothioyloxy)-2-methyloxan-3-yl] benzoate (PubChem CID 11706610) has the molecular formula C26H27ClN2O5S2 and a molecular weight of 547.10 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-5-[(4-chlorophenyl)methoxy]-6-ethylsulfanyl-4-(imidazole-1-carbothioyloxy)-2-methyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6R)-5-[(4-chlorophenyl)methoxy]-6-ethylsulfanyl-4-(imidazole-1-carbothioyloxy)-2-methyloxan-3-yl] benzoate
• PubChem CID: 11706610
• Molecular Formula: C26H27ClN2O5S2
• Molecular Weight: 547.10 g/mol
• Exact Mass: 546.10
• IUPAC Name: [(2S,3R,4R,5S,6R)-5-[(4-chlorophenyl)methoxy]-6-ethylsulfanyl-4-(imidazole-1-carbothioyloxy)-2-methyloxan-3-yl] benzoate
• SMILES: CCS[C@H]1O[C@@H](C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=S)n2ccnc2)[C@@H]1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C26H27ClN2O5S2/c1-3-36-25-23(31-15-18-9-11-20(27)12-10-18)22(34-26(35)29-14-13-28-16-29)21(17(2)32-25)33-24(30)19-7-5-4-6-8-19/h4-14,16-17,21-23,25H,3,15H2,1-2H3/t17-,21+,22+,23-,25+/m0/s1
• InChIKey: WTXHVLWVBBQWJZ-ZUKMYBLTSA-N
• XLogP: 5.36
• TPSA: 71.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.10
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-5-[(4-chlorophenyl)methoxy]-6-ethylsulfanyl-4-(imidazole-1-carbothioyloxy)-2-methyloxan-3-yl] benzoate?

The IUPAC name of [(2S,3R,4R,5S,6R)-5-[(4-chlorophenyl)methoxy]-6-ethylsulfanyl-4-(imidazole-1-carbothioyloxy)-2-methyloxan-3-yl] benzoate (CID 11706610) is [(2S,3R,4R,5S,6R)-5-[(4-chlorophenyl)methoxy]-6-ethylsulfanyl-4-(imidazole-1-carbothioyloxy)-2-methyloxan-3-yl] benzoate.

What is the SMILES notation for [(2S,3R,4R,5S,6R)-5-[(4-chlorophenyl)methoxy]-6-ethylsulfanyl-4-(imidazole-1-carbothioyloxy)-2-methyloxan-3-yl] benzoate?

The canonical SMILES for [(2S,3R,4R,5S,6R)-5-[(4-chlorophenyl)methoxy]-6-ethylsulfanyl-4-(imidazole-1-carbothioyloxy)-2-methyloxan-3-yl] benzoate is CCS[C@H]1O[C@@H](C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=S)n2ccnc2)[C@@H]1OCc1ccc(Cl)cc1.

What is the InChIKey of [(2S,3R,4R,5S,6R)-5-[(4-chlorophenyl)methoxy]-6-ethylsulfanyl-4-(imidazole-1-carbothioyloxy)-2-methyloxan-3-yl] benzoate?

The InChIKey is WTXHVLWVBBQWJZ-ZUKMYBLTSA-N. The full InChI is InChI=1S/C26H27ClN2O5S2/c1-3-36-25-23(31-15-18-9-11-20(27)12-10-18)22(34-26(35)29-14-13-28-16-29)21(17(2)32-25)33-24(30)19-7-5-4-6-8-19/h4-14,16-17,21-23,25H,3,15H2,1-2H3/t17-,21+,22+,23-,25+/m0/s1.

What are the key properties of [(2S,3R,4R,5S,6R)-5-[(4-chlorophenyl)methoxy]-6-ethylsulfanyl-4-(imidazole-1-carbothioyloxy)-2-methyloxan-3-yl] benzoate?

[(2S,3R,4R,5S,6R)-5-[(4-chlorophenyl)methoxy]-6-ethylsulfanyl-4-(imidazole-1-carbothioyloxy)-2-methyloxan-3-yl] benzoate has a molecular weight of 547.10 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6R)-5-[(4-chlorophenyl)methoxy]-6-ethylsulfanyl-4-(imidazole-1-carbothioyloxy)-2-methyloxan-3-yl] benzoate is sourced from PubChem (CID 11706610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).