sulfanyl 1,3-benzothiazole-2-carboxylate

C8H5NO2S2 — CID 87987373

IUPACsulfanyl 1,3-benzothiazole-2-carboxylate
SMILESO=C(OS)c1nc2ccccc2s1
InChIInChI=1S/C8H5NO2S2/c10-8(11-12)7-9-5-3-1-2-4-6(5)13-7/h1-4,12H
InChIKeyOBQKCMVPRZRKOY-UHFFFAOYSA-N
MW211.27 g/mol
LogP2.30
Rot. Bonds1

About sulfanyl 1,3-benzothiazole-2-carboxylate

sulfanyl 1,3-benzothiazole-2-carboxylate (PubChem CID 87987373) has the molecular formula C8H5NO2S2 and a molecular weight of 211.27 g/mol. Its IUPAC name is sulfanyl 1,3-benzothiazole-2-carboxylate.

Molecular Properties

Compound Namesulfanyl 1,3-benzothiazole-2-carboxylate
PubChem CID87987373
Molecular FormulaC8H5NO2S2
Molecular Weight211.27 g/mol
Exact Mass210.98
IUPAC Namesulfanyl 1,3-benzothiazole-2-carboxylate
SMILESO=C(OS)c1nc2ccccc2s1
InChIInChI=1S/C8H5NO2S2/c10-8(11-12)7-9-5-3-1-2-4-6(5)13-7/h1-4,12H
InChIKeyOBQKCMVPRZRKOY-UHFFFAOYSA-N
XLogP2.30
TPSA39.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-tert-butylphenyl) 1,3-benzothiazole-2-carboxylate
CID 126196930
1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one
CID 51508743
1,3-benzothiazole-2-carbonyl(methanidyl)azanium
CID 59280493
(2S)-2-amino-1-(1,3-benzothiazol-2-yl)-3-methylbutan-1-one
CID 10331599
N-phenyl-1,3-benzothiazole-2-carboxamide
CID 900706
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452
N-(diaminomethylidene)-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 22097901
1-(1,3-benzothiazol-2-yl)-1-hydroxyiminopropan-2-one
CID 135463874
(Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide
CID 59268188
1,3-benzothiazol-2-yl-(2-fluorophenyl)methanone
CID 83393932
[(Z)-2-(1,3-benzothiazol-2-yl)-3-oxo-1,3-diphenylprop-1-enyl] benzoate
CID 6522349
[4-(1,3-benzothiazole-2-carbonyl)phenyl] acetate
CID 22373846

Frequently Asked Questions

What is the IUPAC name of sulfanyl 1,3-benzothiazole-2-carboxylate?
The IUPAC name of sulfanyl 1,3-benzothiazole-2-carboxylate (CID 87987373) is sulfanyl 1,3-benzothiazole-2-carboxylate.
What is the SMILES notation for sulfanyl 1,3-benzothiazole-2-carboxylate?
The canonical SMILES for sulfanyl 1,3-benzothiazole-2-carboxylate is O=C(OS)c1nc2ccccc2s1.
What is the InChIKey of sulfanyl 1,3-benzothiazole-2-carboxylate?
The InChIKey is OBQKCMVPRZRKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2S2/c10-8(11-12)7-9-5-3-1-2-4-6(5)13-7/h1-4,12H.
What are the key properties of sulfanyl 1,3-benzothiazole-2-carboxylate?
sulfanyl 1,3-benzothiazole-2-carboxylate has a molecular weight of 211.27 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 1,3-benzothiazole-2-carboxylate is sourced from PubChem (CID 87987373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).