[5-acetamido-3,4-diacetyloxy-6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate

C23H27ClN4O8S — CID 73399403

IUPAC[5-acetamido-3,4-diacetyloxy-6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(Sc2nnc(-c3ccccc3Cl)n2C)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C23H27ClN4O8S/c1-11(29)25-18-20(35-14(4)32)19(34-13(3)31)17(10-33-12(2)30)36-22(18)37-23-27-26-21(28(23)5)15-8-6-7-9-16(15)24/h6-9,17-20,22H,10H2,1-5H3,(H,25,29)
InChIKeyUIBDVSGDFNBCJN-UHFFFAOYSA-N
MW555.01 g/mol
LogP1.88
Rot. Bonds8

About [5-acetamido-3,4-diacetyloxy-6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate

[5-acetamido-3,4-diacetyloxy-6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate (PubChem CID 73399403) has the molecular formula C23H27ClN4O8S and a molecular weight of 555.01 g/mol. Its IUPAC name is [5-acetamido-3,4-diacetyloxy-6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-acetamido-3,4-diacetyloxy-6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
PubChem CID73399403
Molecular FormulaC23H27ClN4O8S
Molecular Weight555.01 g/mol
Exact Mass554.12
IUPAC Name[5-acetamido-3,4-diacetyloxy-6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(Sc2nnc(-c3ccccc3Cl)n2C)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C23H27ClN4O8S/c1-11(29)25-18-20(35-14(4)32)19(34-13(3)31)17(10-33-12(2)30)36-22(18)37-23-27-26-21(28(23)5)15-8-6-7-9-16(15)24/h6-9,17-20,22H,10H2,1-5H3,(H,25,29)
InChIKeyUIBDVSGDFNBCJN-UHFFFAOYSA-N
XLogP1.88
TPSA147.94 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.01
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
CID 125354076
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxan-2-yl]methyl acetate
CID 98450438
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
CID 98221604
[(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]oxan-2-yl]methyl acetate
CID 124895642
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
CID 98221588
[(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
CID 98221585
[(2S,3S,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(2-methylphenoxy)methyl]-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
CID 98407060
[(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(4-methylphenoxy)methyl]-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
CID 98407050
[5-acetamido-3,4-diacetyloxy-6-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
CID 22696440
[5-acetamido-3,4-diacetyloxy-6-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
CID 71949835
[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(4-chlorophenoxy)methyl]-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
CID 124895751
[(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(3-methylphenoxy)methyl]-4-pentyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate
CID 124824967

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-3,4-diacetyloxy-6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate?
The IUPAC name of [5-acetamido-3,4-diacetyloxy-6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate (CID 73399403) is [5-acetamido-3,4-diacetyloxy-6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [5-acetamido-3,4-diacetyloxy-6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [5-acetamido-3,4-diacetyloxy-6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate is CC(=O)NC1C(Sc2nnc(-c3ccccc3Cl)n2C)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [5-acetamido-3,4-diacetyloxy-6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate?
The InChIKey is UIBDVSGDFNBCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O8S/c1-11(29)25-18-20(35-14(4)32)19(34-13(3)31)17(10-33-12(2)30)36-22(18)37-23-27-26-21(28(23)5)15-8-6-7-9-16(15)24/h6-9,17-20,22H,10H2,1-5H3,(H,25,29).
What are the key properties of [5-acetamido-3,4-diacetyloxy-6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate?
[5-acetamido-3,4-diacetyloxy-6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate has a molecular weight of 555.01 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetamido-3,4-diacetyloxy-6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 73399403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).