methyl 2-(1,3-benzothiazol-2-yldisulfanyl)benzoate

C15H11NO2S3 — CID 154095948

IUPACmethyl 2-(1,3-benzothiazol-2-yldisulfanyl)benzoate
SMILESCOC(=O)c1ccccc1SSc1nc2ccccc2s1
InChIInChI=1S/C15H11NO2S3/c1-18-14(17)10-6-2-4-8-12(10)20-21-15-16-11-7-3-5-9-13(11)19-15/h2-9H,1H3
InChIKeyBKHZGUGGJIIGFJ-UHFFFAOYSA-N
MW333.46 g/mol
LogP4.88
Rot. Bonds4

About methyl 2-(1,3-benzothiazol-2-yldisulfanyl)benzoate

methyl 2-(1,3-benzothiazol-2-yldisulfanyl)benzoate (PubChem CID 154095948) has the molecular formula C15H11NO2S3 and a molecular weight of 333.46 g/mol. Its IUPAC name is methyl 2-(1,3-benzothiazol-2-yldisulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzothiazol-2-yldisulfanyl)benzoate
PubChem CID154095948
Molecular FormulaC15H11NO2S3
Molecular Weight333.46 g/mol
Exact Mass333.00
IUPAC Namemethyl 2-(1,3-benzothiazol-2-yldisulfanyl)benzoate
SMILESCOC(=O)c1ccccc1SSc1nc2ccccc2s1
InChIInChI=1S/C15H11NO2S3/c1-18-14(17)10-6-2-4-8-12(10)20-21-15-16-11-7-3-5-9-13(11)19-15/h2-9H,1H3
InChIKeyBKHZGUGGJIIGFJ-UHFFFAOYSA-N
XLogP4.88
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid
CID 175321110
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
2-[[4-(1,3-benzothiazol-2-yldisulfanyl)naphthalen-1-yl]disulfanyl]-1,3-benzothiazole
CID 18349403
[1-(1,3-benzothiazol-2-ylsulfanyl)-3-methoxycarbonyloxypropan-2-yl] methyl carbonate
CID 23180026
N-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 45077506
dimethyl 5-amino-3-(1,3-benzothiazol-2-ylsulfanylmethyl)thiophene-2,4-dicarboxylate
CID 7465237
methyl 4-(1,3-benzothiazol-2-yl)-1H-pyrrole-3-carboxylate
CID 137195283
methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
CID 57312228
methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 63034653
methyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate
CID 46184555
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyethoxy)acetamide
CID 79676474
methyl 2-[(2E)-2-(1,3-benzothiazol-2-ylimino)hydrazinyl]benzoate
CID 5367108

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzothiazol-2-yldisulfanyl)benzoate?
The IUPAC name of methyl 2-(1,3-benzothiazol-2-yldisulfanyl)benzoate (CID 154095948) is methyl 2-(1,3-benzothiazol-2-yldisulfanyl)benzoate.
What is the SMILES notation for methyl 2-(1,3-benzothiazol-2-yldisulfanyl)benzoate?
The canonical SMILES for methyl 2-(1,3-benzothiazol-2-yldisulfanyl)benzoate is COC(=O)c1ccccc1SSc1nc2ccccc2s1.
What is the InChIKey of methyl 2-(1,3-benzothiazol-2-yldisulfanyl)benzoate?
The InChIKey is BKHZGUGGJIIGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2S3/c1-18-14(17)10-6-2-4-8-12(10)20-21-15-16-11-7-3-5-9-13(11)19-15/h2-9H,1H3.
What are the key properties of methyl 2-(1,3-benzothiazol-2-yldisulfanyl)benzoate?
methyl 2-(1,3-benzothiazol-2-yldisulfanyl)benzoate has a molecular weight of 333.46 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzothiazol-2-yldisulfanyl)benzoate is sourced from PubChem (CID 154095948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).