1,3-dichloropropan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate

C12H11Cl2NO3S — CID 796641

IUPAC1,3-dichloropropan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESO=C(Cn1c(=O)sc2ccccc21)OC(CCl)CCl
InChIInChI=1S/C12H11Cl2NO3S/c13-5-8(6-14)18-11(16)7-15-9-3-1-2-4-10(9)19-12(15)17/h1-4,8H,5-7H2
InChIKeyYYAWMSJGZIYONG-UHFFFAOYSA-N
MW320.20 g/mol
LogP2.45
Rot. Bonds5

About 1,3-dichloropropan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate

1,3-dichloropropan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate (PubChem CID 796641) has the molecular formula C12H11Cl2NO3S and a molecular weight of 320.20 g/mol. Its IUPAC name is 1,3-dichloropropan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Name1,3-dichloropropan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
PubChem CID796641
Molecular FormulaC12H11Cl2NO3S
Molecular Weight320.20 g/mol
Exact Mass318.98
IUPAC Name1,3-dichloropropan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESO=C(Cn1c(=O)sc2ccccc21)OC(CCl)CCl
InChIInChI=1S/C12H11Cl2NO3S/c13-5-8(6-14)18-11(16)7-15-9-3-1-2-4-10(9)19-12(15)17/h1-4,8H,5-7H2
InChIKeyYYAWMSJGZIYONG-UHFFFAOYSA-N
XLogP2.45
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benazolin-ethyl
CID 3034351
(2-oxo-1,3-benzothiazol-3(2H)-yl)acetic acid
CID 704583
Isopropyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate
CID 648103
Ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 768292
(2-Oxo-benzothiazol-3-yl)-acetic acid methyl ester
CID 648596
5-Chloromethyl-3-(4-methylthiophenyl)-2-oxazolidinone
CID 13038067
Morpholine, 2,6-dimethyl-4-((2-oxo-3(2H)-benzothiazolyl)acetyl)-
CID 155736
Ethyl 5-chloro-2-oxo-2H-benzothiazole-3-acetate
CID 14221219
2-Fluoroethyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate
CID 2057949
Ethyl 2-(7-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 29920636
Benazolin-ethyl Impurity 4
CID 13040939
2-(2-Oxo-1,3-benzothiazol-3-yl)ethyl acetate
CID 275764

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloropropan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of 1,3-dichloropropan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate (CID 796641) is 1,3-dichloropropan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for 1,3-dichloropropan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for 1,3-dichloropropan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate is O=C(Cn1c(=O)sc2ccccc21)OC(CCl)CCl.
What is the InChIKey of 1,3-dichloropropan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The InChIKey is YYAWMSJGZIYONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO3S/c13-5-8(6-14)18-11(16)7-15-9-3-1-2-4-10(9)19-12(15)17/h1-4,8H,5-7H2.
What are the key properties of 1,3-dichloropropan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
1,3-dichloropropan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate has a molecular weight of 320.20 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloropropan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 796641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).