6-(3-chloro-1,2-dihydroxypropyl)-3H-1,3-benzothiazol-2-one

C10H10ClNO3S — CID 171862263

IUPAC6-(3-chloro-1,2-dihydroxypropyl)-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(C(O)C(O)CCl)cc2s1
InChIInChI=1S/C10H10ClNO3S/c11-4-7(13)9(14)5-1-2-6-8(3-5)16-10(15)12-6/h1-3,7,9,13-14H,4H2,(H,12,15)
InChIKeyOOFWWNQICHRICU-UHFFFAOYSA-N
MW259.71 g/mol
LogP1.22
Rot. Bonds3

About 6-(3-chloro-1,2-dihydroxypropyl)-3H-1,3-benzothiazol-2-one

6-(3-chloro-1,2-dihydroxypropyl)-3H-1,3-benzothiazol-2-one (PubChem CID 171862263) has the molecular formula C10H10ClNO3S and a molecular weight of 259.71 g/mol. Its IUPAC name is 6-(3-chloro-1,2-dihydroxypropyl)-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-(3-chloro-1,2-dihydroxypropyl)-3H-1,3-benzothiazol-2-one
PubChem CID171862263
Molecular FormulaC10H10ClNO3S
Molecular Weight259.71 g/mol
Exact Mass259.01
IUPAC Name6-(3-chloro-1,2-dihydroxypropyl)-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(C(O)C(O)CCl)cc2s1
InChIInChI=1S/C10H10ClNO3S/c11-4-7(13)9(14)5-1-2-6-8(3-5)16-10(15)12-6/h1-3,7,9,13-14H,4H2,(H,12,15)
InChIKeyOOFWWNQICHRICU-UHFFFAOYSA-N
XLogP1.22
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,4-dihydroxy-4-(2-oxo-3H-1,3-benzothiazol-6-yl)butanoate
CID 171895820
ethyl 2,3-dihydroxy-3-(2-oxo-3H-1,3-benzothiazol-6-yl)propanoate
CID 171866331
6-(3-chloro-1,2-dihydroxypropyl)-2-methyl-1H-quinolin-4-one
CID 171862869
6-(3-chloro-1,2-dihydroxypropyl)-2H-isoquinolin-3-one
CID 171862826
CID 58973899
CID 58973899
6-(2-chloroethylamino)-3H-1,3-benzothiazol-2-one
CID 86139812
1-(4-amino-3-hydroxyphenyl)-3-chloropropane-1,2-diol
CID 171861803
1-(4-bromo-3-chlorophenyl)-3-chloropropane-1,2-diol
CID 171863117
7-(3-chloro-1,2-dihydroxypropyl)-4H-1,4-benzoxazin-3-one
CID 171862818
6-(3-chloro-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one
CID 171862223
5-(3-chloro-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 171862293
6-(2-aminoacetyl)-3H-1,3-benzothiazol-2-one;hydrochloride
CID 18002792

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-1,2-dihydroxypropyl)-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-(3-chloro-1,2-dihydroxypropyl)-3H-1,3-benzothiazol-2-one (CID 171862263) is 6-(3-chloro-1,2-dihydroxypropyl)-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-(3-chloro-1,2-dihydroxypropyl)-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-(3-chloro-1,2-dihydroxypropyl)-3H-1,3-benzothiazol-2-one is O=c1[nH]c2ccc(C(O)C(O)CCl)cc2s1.
What is the InChIKey of 6-(3-chloro-1,2-dihydroxypropyl)-3H-1,3-benzothiazol-2-one?
The InChIKey is OOFWWNQICHRICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3S/c11-4-7(13)9(14)5-1-2-6-8(3-5)16-10(15)12-6/h1-3,7,9,13-14H,4H2,(H,12,15).
What are the key properties of 6-(3-chloro-1,2-dihydroxypropyl)-3H-1,3-benzothiazol-2-one?
6-(3-chloro-1,2-dihydroxypropyl)-3H-1,3-benzothiazol-2-one has a molecular weight of 259.71 g/mol, XLogP of 1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-1,2-dihydroxypropyl)-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 171862263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).