2-chloroethyl (2-oxo-1,3-benzothiazol-3-yl)methyl carbonate

C11H10ClNO4S — CID 4215535

IUPAC2-chloroethyl (2-oxo-1,3-benzothiazol-3-yl)methyl carbonate
SMILESO=C(OCCCl)OCn1c(=O)sc2ccccc21
InChIInChI=1S/C11H10ClNO4S/c12-5-6-16-11(15)17-7-13-8-3-1-2-4-9(8)18-10(13)14/h1-4H,5-7H2
InChIKeyFVSCWTORERDIQT-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.41
Rot. Bonds4

About 2-chloroethyl (2-oxo-1,3-benzothiazol-3-yl)methyl carbonate

2-chloroethyl (2-oxo-1,3-benzothiazol-3-yl)methyl carbonate (PubChem CID 4215535) has the molecular formula C11H10ClNO4S and a molecular weight of 287.72 g/mol. Its IUPAC name is 2-chloroethyl (2-oxo-1,3-benzothiazol-3-yl)methyl carbonate.

Molecular Properties

Compound Name2-chloroethyl (2-oxo-1,3-benzothiazol-3-yl)methyl carbonate
PubChem CID4215535
Molecular FormulaC11H10ClNO4S
Molecular Weight287.72 g/mol
Exact Mass287.00
IUPAC Name2-chloroethyl (2-oxo-1,3-benzothiazol-3-yl)methyl carbonate
SMILESO=C(OCCCl)OCn1c(=O)sc2ccccc21
InChIInChI=1S/C11H10ClNO4S/c12-5-6-16-11(15)17-7-13-8-3-1-2-4-9(8)18-10(13)14/h1-4H,5-7H2
InChIKeyFVSCWTORERDIQT-UHFFFAOYSA-N
XLogP2.41
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-1,3-benzothiazol-3-yl)methyl 2-phenylacetate;hydrate
CID 51056964
2-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]oxyethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 5159797
(2-oxo-1,3-benzothiazol-3-yl)methyl N-(2-chlorophenyl)carbamate
CID 3325596
3-[(2-chlorophenoxy)methyl]-1,3-benzothiazol-2-one
CID 4576921
2,2,2-trichloroethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 4294591
propyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
CID 5073803
(2-chlorophenyl)methyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 166369145
propan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 648103
2-(2-oxo-1,3-benzothiazol-3-yl)ethanethiolate
CID 3924477
2-(4-methylphenoxy)ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 4280363
2-(2-oxo-1,3-benzothiazol-3-yl)ethanimidamide
CID 20545506
3-[2-(2,4-dichlorophenoxy)ethyl]-1,3-benzothiazol-2-one
CID 18823322

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl (2-oxo-1,3-benzothiazol-3-yl)methyl carbonate?
The IUPAC name of 2-chloroethyl (2-oxo-1,3-benzothiazol-3-yl)methyl carbonate (CID 4215535) is 2-chloroethyl (2-oxo-1,3-benzothiazol-3-yl)methyl carbonate.
What is the SMILES notation for 2-chloroethyl (2-oxo-1,3-benzothiazol-3-yl)methyl carbonate?
The canonical SMILES for 2-chloroethyl (2-oxo-1,3-benzothiazol-3-yl)methyl carbonate is O=C(OCCCl)OCn1c(=O)sc2ccccc21.
What is the InChIKey of 2-chloroethyl (2-oxo-1,3-benzothiazol-3-yl)methyl carbonate?
The InChIKey is FVSCWTORERDIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO4S/c12-5-6-16-11(15)17-7-13-8-3-1-2-4-9(8)18-10(13)14/h1-4H,5-7H2.
What are the key properties of 2-chloroethyl (2-oxo-1,3-benzothiazol-3-yl)methyl carbonate?
2-chloroethyl (2-oxo-1,3-benzothiazol-3-yl)methyl carbonate has a molecular weight of 287.72 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl (2-oxo-1,3-benzothiazol-3-yl)methyl carbonate is sourced from PubChem (CID 4215535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).