sodium [2-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate

C16H11N2NaO5S3 — CID 118723898

IUPACsodium [2-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate
SMILESCc1nc2ccc(OCc3nc4ccc(OS(=O)(=O)[O-])cc4s3)cc2s1.[Na+]
InChIInChI=1S/C16H12N2O5S3.Na/c1-9-17-12-4-2-10(6-14(12)24-9)22-8-16-18-13-5-3-11(7-15(13)25-16)23-26(19,20)21;/h2-7H,8H2,1H3,(H,19,20,21);/q;+1/p-1
InChIKeyDDOWAHWKGONYQO-UHFFFAOYSA-M
MW430.46 g/mol
LogP0.64
Rot. Bonds5

About sodium [2-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate

sodium [2-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate (PubChem CID 118723898) has the molecular formula C16H11N2NaO5S3 and a molecular weight of 430.46 g/mol. Its IUPAC name is sodium [2-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate.

Molecular Properties

Compound Namesodium [2-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate
PubChem CID118723898
Molecular FormulaC16H11N2NaO5S3
Molecular Weight430.46 g/mol
Exact Mass429.97
IUPAC Namesodium [2-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate
SMILESCc1nc2ccc(OCc3nc4ccc(OS(=O)(=O)[O-])cc4s3)cc2s1.[Na+]
InChIInChI=1S/C16H12N2O5S3.Na/c1-9-17-12-4-2-10(6-14(12)24-9)22-8-16-18-13-5-3-11(7-15(13)25-16)23-26(19,20)21;/h2-7H,8H2,1H3,(H,19,20,21);/q;+1/p-1
InChIKeyDDOWAHWKGONYQO-UHFFFAOYSA-M
XLogP0.64
TPSA101.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

diethyl sulfate;6-ethoxy-2-methyl-1,3-benzothiazole
CID 157280824
4-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid
CID 82189810
2-methyl-6-(2-methylpropoxy)-1,3-benzothiazole
CID 58125430
3-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid
CID 82189809
sodium [2-[(2-benzyl-3-ethoxycarbonyl-6-methoxy-1-benzofuran-5-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate
CID 118723896
1-[(2-methyl-1,3-benzothiazol-6-yl)oxy]butan-2-ol
CID 90124996
2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]-1,3-benzothiazole
CID 94044665
2-methyl-1,3-benzothiazole-6-sulfonyl fluoride
CID 150804150
2-[(4-fluorophenoxy)methyl]-4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1,3-thiazole-5-carboxamide
CID 16616704
N-(methoxymethyl)-2-methyl-1,3-benzothiazole-6-sulfonamide
CID 58839440
6-(4-chlorophenoxy)-2-methyl-1,3-benzothiazole
CID 134093726
3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine
CID 82189832

Frequently Asked Questions

What is the IUPAC name of sodium [2-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate?
The IUPAC name of sodium [2-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate (CID 118723898) is sodium [2-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate.
What is the SMILES notation for sodium [2-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate?
The canonical SMILES for sodium [2-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate is Cc1nc2ccc(OCc3nc4ccc(OS(=O)(=O)[O-])cc4s3)cc2s1.[Na+].
What is the InChIKey of sodium [2-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate?
The InChIKey is DDOWAHWKGONYQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12N2O5S3.Na/c1-9-17-12-4-2-10(6-14(12)24-9)22-8-16-18-13-5-3-11(7-15(13)25-16)23-26(19,20)21;/h2-7H,8H2,1H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium [2-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate?
sodium [2-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate has a molecular weight of 430.46 g/mol, XLogP of 0.64, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate is sourced from PubChem (CID 118723898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).