(6-chloro-2-methylsulfanyl-1,3-benzothiazol-4-yl)boronic acid

C8H7BClNO2S2 — CID 75485857

IUPAC(6-chloro-2-methylsulfanyl-1,3-benzothiazol-4-yl)boronic acid
SMILESCSc1nc2c(B(O)O)cc(Cl)cc2s1
InChIInChI=1S/C8H7BClNO2S2/c1-14-8-11-7-5(9(12)13)2-4(10)3-6(7)15-8/h2-3,12-13H,1H3
InChIKeyUSUBVLOYOXIEQW-UHFFFAOYSA-N
MW259.55 g/mol
LogP1.35
Rot. Bonds2

About (6-chloro-2-methylsulfanyl-1,3-benzothiazol-4-yl)boronic acid

(6-chloro-2-methylsulfanyl-1,3-benzothiazol-4-yl)boronic acid (PubChem CID 75485857) has the molecular formula C8H7BClNO2S2 and a molecular weight of 259.55 g/mol. Its IUPAC name is (6-chloro-2-methylsulfanyl-1,3-benzothiazol-4-yl)boronic acid.

Molecular Properties

Compound Name(6-chloro-2-methylsulfanyl-1,3-benzothiazol-4-yl)boronic acid
PubChem CID75485857
Molecular FormulaC8H7BClNO2S2
Molecular Weight259.55 g/mol
Exact Mass258.97
IUPAC Name(6-chloro-2-methylsulfanyl-1,3-benzothiazol-4-yl)boronic acid
SMILESCSc1nc2c(B(O)O)cc(Cl)cc2s1
InChIInChI=1S/C8H7BClNO2S2/c1-14-8-11-7-5(9(12)13)2-4(10)3-6(7)15-8/h2-3,12-13H,1H3
InChIKeyUSUBVLOYOXIEQW-UHFFFAOYSA-N
XLogP1.35
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.55
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)sulfanyl] butanedioate
CID 70436746
6-chloro-4-methylsulfanyl-1,3-benzothiazol-2-amine
CID 30029869
6-fluoro-4-methoxy-2-methylsulfanyl-1,3-benzothiazole
CID 175121247
3,5-dichloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 43952428
5,6-dimethyl-2-methylsulfanyl-1,3-benzothiazole
CID 142245671
2,4-dichloro-6-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol
CID 1041589
5-chloro-2-methylsulfanyl-1,3-benzothiazole;3,4-dimethylbenzenesulfonic acid
CID 87614576
N-[(3,5-dichlorophenyl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 60788689
(5-chloro-2-fluoro-3-trimethylsilylphenyl)boronic acid
CID 171367936
4-bromo-6-chloro-N-methyl-1,3-benzothiazol-2-amine
CID 82549373
N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-amine
CID 16814104
5-methyl-2-methylsulfanyl-1,3-benzothiazole
CID 10655478

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2-methylsulfanyl-1,3-benzothiazol-4-yl)boronic acid?
The IUPAC name of (6-chloro-2-methylsulfanyl-1,3-benzothiazol-4-yl)boronic acid (CID 75485857) is (6-chloro-2-methylsulfanyl-1,3-benzothiazol-4-yl)boronic acid.
What is the SMILES notation for (6-chloro-2-methylsulfanyl-1,3-benzothiazol-4-yl)boronic acid?
The canonical SMILES for (6-chloro-2-methylsulfanyl-1,3-benzothiazol-4-yl)boronic acid is CSc1nc2c(B(O)O)cc(Cl)cc2s1.
What is the InChIKey of (6-chloro-2-methylsulfanyl-1,3-benzothiazol-4-yl)boronic acid?
The InChIKey is USUBVLOYOXIEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BClNO2S2/c1-14-8-11-7-5(9(12)13)2-4(10)3-6(7)15-8/h2-3,12-13H,1H3.
What are the key properties of (6-chloro-2-methylsulfanyl-1,3-benzothiazol-4-yl)boronic acid?
(6-chloro-2-methylsulfanyl-1,3-benzothiazol-4-yl)boronic acid has a molecular weight of 259.55 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-methylsulfanyl-1,3-benzothiazol-4-yl)boronic acid is sourced from PubChem (CID 75485857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).