3-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid

C16H13NO3S — CID 82189809

IUPAC3-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid
SMILESCc1nc2ccc(OCc3cccc(C(=O)O)c3)cc2s1
InChIInChI=1S/C16H13NO3S/c1-10-17-14-6-5-13(8-15(14)21-10)20-9-11-3-2-4-12(7-11)16(18)19/h2-8H,9H2,1H3,(H,18,19)
InChIKeyNRFDQDDTZXWMIL-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.88
Rot. Bonds4

About 3-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid

3-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid (PubChem CID 82189809) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid
PubChem CID82189809
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name3-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid
SMILESCc1nc2ccc(OCc3cccc(C(=O)O)c3)cc2s1
InChIInChI=1S/C16H13NO3S/c1-10-17-14-6-5-13(8-15(14)21-10)20-9-11-3-2-4-12(7-11)16(18)19/h2-8H,9H2,1H3,(H,18,19)
InChIKeyNRFDQDDTZXWMIL-UHFFFAOYSA-N
XLogP3.88
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid 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

4-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid
CID 82189810
3-[(4-ethylphenoxy)methyl]benzoic acid
CID 891200
3-[(4-phenylphenoxy)methyl]benzoic acid
CID 18707489
3-(isoquinolin-7-yloxymethyl)benzoic acid
CID 155153998
3-(1,3-benzoxazol-5-yloxymethyl)benzoic acid
CID 117098204
3-[(3-carbamoylphenoxy)methyl]benzoic acid
CID 24710779
3-(1-benzofuran-6-yloxymethyl)benzoic acid
CID 155153911
3-[(2-methyl-1,3-thiazol-5-yl)methoxy]benzoic acid
CID 63019403
N-methyl-6-phenylmethoxy-1,3-benzothiazol-2-amine
CID 82549612
3-[(4-acetyl-3-methoxyphenoxy)methyl]benzoic acid
CID 91863937
2-methyl-6-(2-methylpropoxy)-1,3-benzothiazole
CID 58125430
3-[(2-cyano-4-pyridinyl)methoxy]benzoic acid
CID 63888033

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid?
The IUPAC name of 3-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid (CID 82189809) is 3-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid.
What is the SMILES notation for 3-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid?
The canonical SMILES for 3-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid is Cc1nc2ccc(OCc3cccc(C(=O)O)c3)cc2s1.
What is the InChIKey of 3-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid?
The InChIKey is NRFDQDDTZXWMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-10-17-14-6-5-13(8-15(14)21-10)20-9-11-3-2-4-12(7-11)16(18)19/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of 3-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid?
3-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid has a molecular weight of 299.35 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid is sourced from PubChem (CID 82189809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).