1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate

C15H9Cl2NO2S — CID 2398017

IUPAC1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate
SMILESO=C(OCc1nc2ccccc2s1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C15H9Cl2NO2S/c16-9-5-6-11(17)10(7-9)15(19)20-8-14-18-12-3-1-2-4-13(12)21-14/h1-7H,8H2
InChIKeySMJSYVISVTXBDC-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.96
Rot. Bonds3

About 1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate

1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate (PubChem CID 2398017) has the molecular formula C15H9Cl2NO2S and a molecular weight of 338.22 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate
PubChem CID2398017
Molecular FormulaC15H9Cl2NO2S
Molecular Weight338.22 g/mol
Exact Mass336.97
IUPAC Name1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate
SMILESO=C(OCc1nc2ccccc2s1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C15H9Cl2NO2S/c16-9-5-6-11(17)10(7-9)15(19)20-8-14-18-12-3-1-2-4-13(12)21-14/h1-7H,8H2
InChIKeySMJSYVISVTXBDC-UHFFFAOYSA-N
XLogP4.96
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzothiazol-2-ylmethyl 2-amino-4-chlorobenzoate
CID 2369518
1,3-benzothiazol-2-ylmethyl 4-chloropyridine-2-carboxylate
CID 8804286
1,3-benzothiazol-2-ylmethyl 3-amino-2-chlorobenzoate
CID 104631676
1,3-benzothiazol-2-ylmethyl 3,4,5-trichloropyridine-2-carboxylate
CID 2484851
1,3-benzothiazol-2-ylmethyl 4-amino-2-methylbenzoate
CID 115610554
1,3-benzothiazol-2-ylmethyl 2-hydroxy-4-methylbenzoate
CID 2611498
1,3-benzothiazol-2-ylmethyl 2-(3-chlorophenoxy)acetate
CID 7803684
1,3-benzothiazol-2-ylmethyl 2-bromo-4-fluorobenzoate
CID 8837375
1,3-benzothiazol-2-ylmethyl 5-[(4-chlorophenyl)sulfamoyl]-2-hydroxybenzoate
CID 25040897
1,3-benzothiazol-2-ylmethyl anthracene-9-carboxylate
CID 2438256
1,3-benzothiazol-2-ylmethyl 3-chloro-4,5-dimethoxybenzoate
CID 7681010
1,3-benzothiazol-2-ylmethyl 2-(2,6-dichlorophenyl)acetate
CID 2391041

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate (CID 2398017) is 1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate is O=C(OCc1nc2ccccc2s1)c1cc(Cl)ccc1Cl.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate?
The InChIKey is SMJSYVISVTXBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2NO2S/c16-9-5-6-11(17)10(7-9)15(19)20-8-14-18-12-3-1-2-4-13(12)21-14/h1-7H,8H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate?
1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate has a molecular weight of 338.22 g/mol, XLogP of 4.96, 3 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 2,5-dichlorobenzoate is sourced from PubChem (CID 2398017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).