6-(2-chloroethylamino)-3H-1,3-benzothiazol-2-one

C9H9ClN2OS — CID 86139812

IUPAC6-(2-chloroethylamino)-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(NCCCl)cc2s1
InChIInChI=1S/C9H9ClN2OS/c10-3-4-11-6-1-2-7-8(5-6)14-9(13)12-7/h1-2,5,11H,3-4H2,(H,12,13)
InChIKeyAGNKGKICDPJJNQ-UHFFFAOYSA-N
MW228.70 g/mol
LogP2.24
Rot. Bonds3

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

6-(2-chloroethylamino)-3H-1,3-benzothiazol-2-one (PubChem CID 86139812) has the molecular formula C9H9ClN2OS and a molecular weight of 228.70 g/mol. Its IUPAC name is 6-(2-chloroethylamino)-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-(2-chloroethylamino)-3H-1,3-benzothiazol-2-one
PubChem CID86139812
Molecular FormulaC9H9ClN2OS
Molecular Weight228.70 g/mol
Exact Mass228.01
IUPAC Name6-(2-chloroethylamino)-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(NCCCl)cc2s1
InChIInChI=1S/C9H9ClN2OS/c10-3-4-11-6-1-2-7-8(5-6)14-9(13)12-7/h1-2,5,11H,3-4H2,(H,12,13)
InChIKeyAGNKGKICDPJJNQ-UHFFFAOYSA-N
XLogP2.24
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.70
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(trifluoromethyl)anilino]-3H-1,3-benzothiazol-2-one
CID 86342396
5-(2-chloroethylamino)-3H-1,3-benzoxazol-2-one
CID 115214645
2-oxo-3H-1,3-benzothiazole-6-sulfonyl fluoride
CID 165459367
CID 58973899
CID 58973899
1-(2-chlorophenyl)-N-(2-oxo-3H-1,3-benzothiazol-6-yl)methanesulfonamide
CID 50800424
2-(4-chlorophenoxy)-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide
CID 22577335
6-(3-chloro-1,2-dihydroxypropyl)-3H-1,3-benzothiazol-2-one
CID 171862263
6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3H-1,3-benzothiazol-2-one
CID 73442185
5-bromo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide
CID 50800200
N-(3-fluoro-4-methylphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide
CID 5207630
6-[(3,5-dichlorophenyl)methyl]-3H-1,3-benzothiazol-2-one
CID 19913114
3,4,5-trimethoxy-N-(2-oxo-3H-1,3-benzothiazol-6-yl)benzamide
CID 15990360

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroethylamino)-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-(2-chloroethylamino)-3H-1,3-benzothiazol-2-one (CID 86139812) is 6-(2-chloroethylamino)-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-(2-chloroethylamino)-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-(2-chloroethylamino)-3H-1,3-benzothiazol-2-one is O=c1[nH]c2ccc(NCCCl)cc2s1.
What is the InChIKey of 6-(2-chloroethylamino)-3H-1,3-benzothiazol-2-one?
The InChIKey is AGNKGKICDPJJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2OS/c10-3-4-11-6-1-2-7-8(5-6)14-9(13)12-7/h1-2,5,11H,3-4H2,(H,12,13).
What are the key properties of 6-(2-chloroethylamino)-3H-1,3-benzothiazol-2-one?
6-(2-chloroethylamino)-3H-1,3-benzothiazol-2-one has a molecular weight of 228.70 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroethylamino)-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 86139812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).