1,3-benzothiazol-2-ylmethyl 2-(3-chlorophenoxy)acetate

C16H12ClNO3S — CID 7803684

IUPAC1,3-benzothiazol-2-ylmethyl 2-(3-chlorophenoxy)acetate
SMILESO=C(COc1cccc(Cl)c1)OCc1nc2ccccc2s1
InChIInChI=1S/C16H12ClNO3S/c17-11-4-3-5-12(8-11)20-10-16(19)21-9-15-18-13-6-1-2-7-14(13)22-15/h1-8H,9-10H2
InChIKeyYYWIRMKVAVIWSU-UHFFFAOYSA-N
MW333.80 g/mol
LogP4.07
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl 2-(3-chlorophenoxy)acetate

1,3-benzothiazol-2-ylmethyl 2-(3-chlorophenoxy)acetate (PubChem CID 7803684) has the molecular formula C16H12ClNO3S and a molecular weight of 333.80 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-(3-chlorophenoxy)acetate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-(3-chlorophenoxy)acetate
PubChem CID7803684
Molecular FormulaC16H12ClNO3S
Molecular Weight333.80 g/mol
Exact Mass333.02
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-(3-chlorophenoxy)acetate
SMILESO=C(COc1cccc(Cl)c1)OCc1nc2ccccc2s1
InChIInChI=1S/C16H12ClNO3S/c17-11-4-3-5-12(8-11)20-10-16(19)21-9-15-18-13-6-1-2-7-14(13)22-15/h1-8H,9-10H2
InChIKeyYYWIRMKVAVIWSU-UHFFFAOYSA-N
XLogP4.07
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,3-benzothiazol-2-ylmethyl 2-(3-chlorophenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-benzothiazol-2-ylmethyl 2-(4-propanoylphenoxy)acetate
CID 7854998
1,3-benzothiazol-2-ylmethyl 2-(2,6-dichlorophenyl)acetate
CID 2391041
1,3-benzothiazol-2-ylmethyl 4-chloropyridine-2-carboxylate
CID 8804286
1,3-benzothiazol-2-ylmethyl 3-(3-chlorophenyl)prop-2-enoate
CID 3405700
1,3-benzothiazol-2-ylmethyl 2-(4-pyridin-2-yloxyphenoxy)acetate
CID 30805452
1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate
CID 2398017
1,3-benzothiazol-2-ylmethyl 2-amino-4-chlorobenzoate
CID 2369518
1,3-benzothiazol-2-ylmethyl 2-(2-phenylphenoxy)acetate
CID 8919415
1,3-benzothiazol-2-ylmethyl 3-phenylmethoxybenzoate
CID 7240035
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(3-chlorophenoxy)acetamide
CID 42999622
1,3-benzothiazol-2-ylmethyl 3-phenoxybenzoate
CID 7700463
N-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]acetamide
CID 7698043

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(3-chlorophenoxy)acetate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(3-chlorophenoxy)acetate (CID 7803684) is 1,3-benzothiazol-2-ylmethyl 2-(3-chlorophenoxy)acetate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-(3-chlorophenoxy)acetate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-(3-chlorophenoxy)acetate is O=C(COc1cccc(Cl)c1)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-(3-chlorophenoxy)acetate?
The InChIKey is YYWIRMKVAVIWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3S/c17-11-4-3-5-12(8-11)20-10-16(19)21-9-15-18-13-6-1-2-7-14(13)22-15/h1-8H,9-10H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-(3-chlorophenoxy)acetate?
1,3-benzothiazol-2-ylmethyl 2-(3-chlorophenoxy)acetate has a molecular weight of 333.80 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 2-(3-chlorophenoxy)acetate is sourced from PubChem (CID 7803684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).