sodium [2-[(2-benzyl-3-ethoxycarbonyl-6-methoxy-1-benzofuran-5-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate

C27H22NNaO9S2 — CID 118723896

IUPACsodium [2-[(2-benzyl-3-ethoxycarbonyl-6-methoxy-1-benzofuran-5-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate
SMILESCCOC(=O)c1c(Cc2ccccc2)oc2cc(OC)c(OCc3nc4ccc(OS(=O)(=O)[O-])cc4s3)cc12.[Na+]
InChIInChI=1S/C27H23NO9S2.Na/c1-3-34-27(29)26-18-13-22(21(33-2)14-20(18)36-23(26)11-16-7-5-4-6-8-16)35-15-25-28-19-10-9-17(12-24(19)38-25)37-39(30,31)32;/h4-10,12-14H,3,11,15H2,1-2H3,(H,30,31,32);/q;+1/p-1
InChIKeyOOULSPNCYLAOMU-UHFFFAOYSA-M
MW591.60 g/mol
LogP2.24
Rot. Bonds10

About sodium [2-[(2-benzyl-3-ethoxycarbonyl-6-methoxy-1-benzofuran-5-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate

sodium [2-[(2-benzyl-3-ethoxycarbonyl-6-methoxy-1-benzofuran-5-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate (PubChem CID 118723896) has the molecular formula C27H22NNaO9S2 and a molecular weight of 591.60 g/mol. Its IUPAC name is sodium [2-[(2-benzyl-3-ethoxycarbonyl-6-methoxy-1-benzofuran-5-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate.

Molecular Properties

Compound Namesodium [2-[(2-benzyl-3-ethoxycarbonyl-6-methoxy-1-benzofuran-5-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate
PubChem CID118723896
Molecular FormulaC27H22NNaO9S2
Molecular Weight591.60 g/mol
Exact Mass591.06
IUPAC Namesodium [2-[(2-benzyl-3-ethoxycarbonyl-6-methoxy-1-benzofuran-5-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate
SMILESCCOC(=O)c1c(Cc2ccccc2)oc2cc(OC)c(OCc3nc4ccc(OS(=O)(=O)[O-])cc4s3)cc12.[Na+]
InChIInChI=1S/C27H23NO9S2.Na/c1-3-34-27(29)26-18-13-22(21(33-2)14-20(18)36-23(26)11-16-7-5-4-6-8-16)35-15-25-28-19-10-9-17(12-24(19)38-25)37-39(30,31)32;/h4-10,12-14H,3,11,15H2,1-2H3,(H,30,31,32);/q;+1/p-1
InChIKeyOOULSPNCYLAOMU-UHFFFAOYSA-M
XLogP2.24
TPSA137.22 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.60
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

[3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-methyl-6-(2-phenylethoxy)-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate
CID 172637941
sodium [2-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate
CID 118723898
ethyl 5-methoxy-6-phenylmethoxy-1,3-benzothiazole-2-carboxylate
CID 135031458
ethyl 5-[[3-ethoxycarbonyl-5-[(6-ethoxy-3-ethoxycarbonyl-5-sulfooxy-1-benzofuran-2-yl)methoxy]-6-methoxy-1-benzofuran-2-yl]methoxy]-6-methoxy-2-methyl-1-benzofuran-3-carboxylate
CID 71734772
sodium [3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-2-methyl-6-propan-2-yloxy-1-benzofuran-5-yl)oxymethyl]-6-propan-2-yloxy-1-benzofuran-5-yl] sulfate
CID 53392341
ethyl 5-[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethoxycarbonyl-6-methoxy-1-benzofuran-2-yl]methoxy]-6-methoxy-2-methyl-1-benzofuran-3-carboxylate
CID 53392085
azanium [6-methoxy-3-(2-methoxyethoxycarbonyl)-2-methyl-1-benzofuran-5-yl] sulfate
CID 53392346
1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate
CID 2500972
2-(1,3-benzothiazol-2-ylmethoxy)-5-methylbenzoic acid
CID 60652782
[4-(1,3-benzothiazol-2-ylmethoxy)-3-methoxyphenyl] N,N-dimethylcarbamate
CID 139798289
ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)propanoate
CID 146663754
diethyl 1-hydroxy-6,7-dimethoxynaphthalene-2,3-dicarboxylate
CID 152610053

Frequently Asked Questions

What is the IUPAC name of sodium [2-[(2-benzyl-3-ethoxycarbonyl-6-methoxy-1-benzofuran-5-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate?
The IUPAC name of sodium [2-[(2-benzyl-3-ethoxycarbonyl-6-methoxy-1-benzofuran-5-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate (CID 118723896) is sodium [2-[(2-benzyl-3-ethoxycarbonyl-6-methoxy-1-benzofuran-5-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate.
What is the SMILES notation for sodium [2-[(2-benzyl-3-ethoxycarbonyl-6-methoxy-1-benzofuran-5-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate?
The canonical SMILES for sodium [2-[(2-benzyl-3-ethoxycarbonyl-6-methoxy-1-benzofuran-5-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate is CCOC(=O)c1c(Cc2ccccc2)oc2cc(OC)c(OCc3nc4ccc(OS(=O)(=O)[O-])cc4s3)cc12.[Na+].
What is the InChIKey of sodium [2-[(2-benzyl-3-ethoxycarbonyl-6-methoxy-1-benzofuran-5-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate?
The InChIKey is OOULSPNCYLAOMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H23NO9S2.Na/c1-3-34-27(29)26-18-13-22(21(33-2)14-20(18)36-23(26)11-16-7-5-4-6-8-16)35-15-25-28-19-10-9-17(12-24(19)38-25)37-39(30,31)32;/h4-10,12-14H,3,11,15H2,1-2H3,(H,30,31,32);/q;+1/p-1.
What are the key properties of sodium [2-[(2-benzyl-3-ethoxycarbonyl-6-methoxy-1-benzofuran-5-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate?
sodium [2-[(2-benzyl-3-ethoxycarbonyl-6-methoxy-1-benzofuran-5-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate has a molecular weight of 591.60 g/mol, XLogP of 2.24, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2-[(2-benzyl-3-ethoxycarbonyl-6-methoxy-1-benzofuran-5-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate is sourced from PubChem (CID 118723896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).