1,3-benzothiazol-2-ylmethyl 2-(2,6-dichlorophenyl)acetate

C16H11Cl2NO2S — CID 2391041

IUPAC1,3-benzothiazol-2-ylmethyl 2-(2,6-dichlorophenyl)acetate
SMILESO=C(Cc1c(Cl)cccc1Cl)OCc1nc2ccccc2s1
InChIInChI=1S/C16H11Cl2NO2S/c17-11-4-3-5-12(18)10(11)8-16(20)21-9-15-19-13-6-1-2-7-14(13)22-15/h1-7H,8-9H2
InChIKeyATGZMUDLLIMGCP-UHFFFAOYSA-N
MW352.24 g/mol
LogP4.89
Rot. Bonds4

About 1,3-benzothiazol-2-ylmethyl 2-(2,6-dichlorophenyl)acetate

1,3-benzothiazol-2-ylmethyl 2-(2,6-dichlorophenyl)acetate (PubChem CID 2391041) has the molecular formula C16H11Cl2NO2S and a molecular weight of 352.24 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-(2,6-dichlorophenyl)acetate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-(2,6-dichlorophenyl)acetate
PubChem CID2391041
Molecular FormulaC16H11Cl2NO2S
Molecular Weight352.24 g/mol
Exact Mass350.99
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-(2,6-dichlorophenyl)acetate
SMILESO=C(Cc1c(Cl)cccc1Cl)OCc1nc2ccccc2s1
InChIInChI=1S/C16H11Cl2NO2S/c17-11-4-3-5-12(18)10(11)8-16(20)21-9-15-19-13-6-1-2-7-14(13)22-15/h1-7H,8-9H2
InChIKeyATGZMUDLLIMGCP-UHFFFAOYSA-N
XLogP4.89
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate
CID 60604347
N-(1,3-benzothiazol-2-ylmethyl)-2-(2,6-dichlorophenyl)acetamide
CID 2557871
1,3-benzothiazol-2-ylmethyl 2-(4-phenylphenyl)acetate
CID 7703664
1,3-benzothiazol-2-ylmethyl 2-(2-methyl-1H-indol-3-yl)acetate
CID 38339297
1,3-benzothiazol-2-ylmethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 41403321
1,3-benzothiazol-2-ylmethyl 2-(3-chlorophenoxy)acetate
CID 7803684
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(2,6-dichlorophenyl)acetamide
CID 9464682
1,3-benzothiazol-2-ylmethyl 3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 42899546
1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate
CID 2398017
1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate
CID 78765396
1,3-benzothiazol-2-ylmethyl 3-amino-2-chlorobenzoate
CID 104631676
[2-(1,3-benzothiazol-2-ylmethoxy)-3-chlorophenyl]methanol
CID 104631328

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(2,6-dichlorophenyl)acetate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(2,6-dichlorophenyl)acetate (CID 2391041) is 1,3-benzothiazol-2-ylmethyl 2-(2,6-dichlorophenyl)acetate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-(2,6-dichlorophenyl)acetate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-(2,6-dichlorophenyl)acetate is O=C(Cc1c(Cl)cccc1Cl)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-(2,6-dichlorophenyl)acetate?
The InChIKey is ATGZMUDLLIMGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO2S/c17-11-4-3-5-12(18)10(11)8-16(20)21-9-15-19-13-6-1-2-7-14(13)22-15/h1-7H,8-9H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-(2,6-dichlorophenyl)acetate?
1,3-benzothiazol-2-ylmethyl 2-(2,6-dichlorophenyl)acetate has a molecular weight of 352.24 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 2-(2,6-dichlorophenyl)acetate is sourced from PubChem (CID 2391041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).