2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethylsulfanyl]benzoate

C16H12NO2S3- — CID 7040361

IUPAC2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethylsulfanyl]benzoate
SMILESO=C([O-])c1ccccc1SCCSc1nc2ccccc2s1
InChIInChI=1S/C16H13NO2S3/c18-15(19)11-5-1-3-7-13(11)20-9-10-21-16-17-12-6-2-4-8-14(12)22-16/h1-8H,9-10H2,(H,18,19)/p-1
InChIKeyGMIJBNSUKIIZGG-UHFFFAOYSA-M
MW346.48 g/mol
LogP3.54
Rot. Bonds6

About 2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethylsulfanyl]benzoate

2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethylsulfanyl]benzoate (PubChem CID 7040361) has the molecular formula C16H12NO2S3- and a molecular weight of 346.48 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethylsulfanyl]benzoate.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethylsulfanyl]benzoate
PubChem CID7040361
Molecular FormulaC16H12NO2S3-
Molecular Weight346.48 g/mol
Exact Mass346.00
IUPAC Name2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethylsulfanyl]benzoate
SMILESO=C([O-])c1ccccc1SCCSc1nc2ccccc2s1
InChIInChI=1S/C16H13NO2S3/c18-15(19)11-5-1-3-7-13(11)20-9-10-21-16-17-12-6-2-4-8-14(12)22-16/h1-8H,9-10H2,(H,18,19)/p-1
InChIKeyGMIJBNSUKIIZGG-UHFFFAOYSA-M
XLogP3.54
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate
CID 71381702
2-(1,3-benzothiazol-2-ylsulfanyl)ethanesulfonate
CID 3789139
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate
CID 6863562
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]azanium chloride
CID 67591781
methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 63034653
3-(1,3-benzothiazol-2-ylsulfanyl)propyl 2-chloroacetate
CID 156786686
benzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 7191456
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylbutanoate
CID 59245507

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethylsulfanyl]benzoate?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethylsulfanyl]benzoate (CID 7040361) is 2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethylsulfanyl]benzoate.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethylsulfanyl]benzoate?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethylsulfanyl]benzoate is O=C([O-])c1ccccc1SCCSc1nc2ccccc2s1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethylsulfanyl]benzoate?
The InChIKey is GMIJBNSUKIIZGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13NO2S3/c18-15(19)11-5-1-3-7-13(11)20-9-10-21-16-17-12-6-2-4-8-14(12)22-16/h1-8H,9-10H2,(H,18,19)/p-1.
What are the key properties of 2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethylsulfanyl]benzoate?
2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethylsulfanyl]benzoate has a molecular weight of 346.48 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethylsulfanyl]benzoate is sourced from PubChem (CID 7040361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).