[4,5-diacetyloxy-6-[5-bromo-3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]oxan-3-yl] acetate

C20H21BrN4O8S — CID 3808513

IUPAC[4,5-diacetyloxy-6-[5-bromo-3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]oxan-3-yl] acetate
SMILESCC(=O)OC1COC(n2c(O)c(/N=N/C(N)=S)c3cc(Br)ccc32)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H21BrN4O8S/c1-8(26)31-14-7-30-19(17(33-10(3)28)16(14)32-9(2)27)25-13-5-4-11(21)6-12(13)15(18(25)29)23-24-20(22)34/h4-6,14,16-17,19,29H,7H2,1-3H3,(H2,22,34)/b24-23+
InChIKeySSWIIAMBMVJWHL-WCWDXBQESA-N
MW557.38 g/mol
LogP2.76
Rot. Bonds5

About [4,5-diacetyloxy-6-[5-bromo-3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]oxan-3-yl] acetate

[4,5-diacetyloxy-6-[5-bromo-3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]oxan-3-yl] acetate (PubChem CID 3808513) has the molecular formula C20H21BrN4O8S and a molecular weight of 557.38 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-[5-bromo-3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-6-[5-bromo-3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]oxan-3-yl] acetate
PubChem CID3808513
Molecular FormulaC20H21BrN4O8S
Molecular Weight557.38 g/mol
Exact Mass556.03
IUPAC Name[4,5-diacetyloxy-6-[5-bromo-3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]oxan-3-yl] acetate
SMILESCC(=O)OC1COC(n2c(O)c(/N=N/C(N)=S)c3cc(Br)ccc32)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H21BrN4O8S/c1-8(26)31-14-7-30-19(17(33-10(3)28)16(14)32-9(2)27)25-13-5-4-11(21)6-12(13)15(18(25)29)23-24-20(22)34/h4-6,14,16-17,19,29H,7H2,1-3H3,(H2,22,34)/b24-23+
InChIKeySSWIIAMBMVJWHL-WCWDXBQESA-N
XLogP2.76
TPSA164.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.38
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-6-[5-bromo-3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]oxan-3-yl] acetate?
The IUPAC name of [4,5-diacetyloxy-6-[5-bromo-3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]oxan-3-yl] acetate (CID 3808513) is [4,5-diacetyloxy-6-[5-bromo-3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]oxan-3-yl] acetate.
What is the SMILES notation for [4,5-diacetyloxy-6-[5-bromo-3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]oxan-3-yl] acetate?
The canonical SMILES for [4,5-diacetyloxy-6-[5-bromo-3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]oxan-3-yl] acetate is CC(=O)OC1COC(n2c(O)c(/N=N/C(N)=S)c3cc(Br)ccc32)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [4,5-diacetyloxy-6-[5-bromo-3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]oxan-3-yl] acetate?
The InChIKey is SSWIIAMBMVJWHL-WCWDXBQESA-N. The full InChI is InChI=1S/C20H21BrN4O8S/c1-8(26)31-14-7-30-19(17(33-10(3)28)16(14)32-9(2)27)25-13-5-4-11(21)6-12(13)15(18(25)29)23-24-20(22)34/h4-6,14,16-17,19,29H,7H2,1-3H3,(H2,22,34)/b24-23+.
What are the key properties of [4,5-diacetyloxy-6-[5-bromo-3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]oxan-3-yl] acetate?
[4,5-diacetyloxy-6-[5-bromo-3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]oxan-3-yl] acetate has a molecular weight of 557.38 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-6-[5-bromo-3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]oxan-3-yl] acetate is sourced from PubChem (CID 3808513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).