2-[2-(phenoxymethyl)-1,3-benzothiazol-5-yl]acetic acid

C16H13NO3S — CID 95497583

IUPAC2-[2-(phenoxymethyl)-1,3-benzothiazol-5-yl]acetic acid
SMILESO=C(O)Cc1ccc2sc(COc3ccccc3)nc2c1
InChIInChI=1S/C16H13NO3S/c18-16(19)9-11-6-7-14-13(8-11)17-15(21-14)10-20-12-4-2-1-3-5-12/h1-8H,9-10H2,(H,18,19)
InChIKeyDDTPSIBBMYGVBV-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.50
Rot. Bonds5

About 2-[2-(phenoxymethyl)-1,3-benzothiazol-5-yl]acetic acid

2-[2-(phenoxymethyl)-1,3-benzothiazol-5-yl]acetic acid (PubChem CID 95497583) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[2-(phenoxymethyl)-1,3-benzothiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(phenoxymethyl)-1,3-benzothiazol-5-yl]acetic acid
PubChem CID95497583
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name2-[2-(phenoxymethyl)-1,3-benzothiazol-5-yl]acetic acid
SMILESO=C(O)Cc1ccc2sc(COc3ccccc3)nc2c1
InChIInChI=1S/C16H13NO3S/c18-16(19)9-11-6-7-14-13(8-11)17-15(21-14)10-20-12-4-2-1-3-5-12/h1-8H,9-10H2,(H,18,19)
InChIKeyDDTPSIBBMYGVBV-UHFFFAOYSA-N
XLogP3.50
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]acetic acid
CID 174463087
2-[3-[3-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]phenyl]phenyl]acetic acid
CID 10411141
2-[4-(phenoxymethyl)phenyl]acetic acid
CID 12832053
1,3-benzothiazol-2-ylmethyl 2-(phenoxymethyl)benzoate
CID 7653236
2-(2-methylsulfanyl-1,3-benzothiazol-5-yl)acetic acid
CID 83898511
2-[2-(dimethylamino)-1,3-benzothiazol-5-yl]acetic acid
CID 83897148
2-[2-(phenoxymethyl)-4-propan-2-yl-1,3-thiazol-5-yl]acetic acid
CID 82434092
2-[(3-iodophenoxy)methyl]-1,3-benzothiazole
CID 113218110
1,3-benzothiazol-2-ylmethyl 3-phenylmethoxybenzoate
CID 7240035
N-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]acetamide
CID 7698043
N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]ethanamine
CID 104630931
2-(2-phenyl-1,3-benzothiazol-5-yl)acetate
CID 5092860

Frequently Asked Questions

What is the IUPAC name of 2-[2-(phenoxymethyl)-1,3-benzothiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(phenoxymethyl)-1,3-benzothiazol-5-yl]acetic acid (CID 95497583) is 2-[2-(phenoxymethyl)-1,3-benzothiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(phenoxymethyl)-1,3-benzothiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(phenoxymethyl)-1,3-benzothiazol-5-yl]acetic acid is O=C(O)Cc1ccc2sc(COc3ccccc3)nc2c1.
What is the InChIKey of 2-[2-(phenoxymethyl)-1,3-benzothiazol-5-yl]acetic acid?
The InChIKey is DDTPSIBBMYGVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c18-16(19)9-11-6-7-14-13(8-11)17-15(21-14)10-20-12-4-2-1-3-5-12/h1-8H,9-10H2,(H,18,19).
What are the key properties of 2-[2-(phenoxymethyl)-1,3-benzothiazol-5-yl]acetic acid?
2-[2-(phenoxymethyl)-1,3-benzothiazol-5-yl]acetic acid has a molecular weight of 299.35 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(phenoxymethyl)-1,3-benzothiazol-5-yl]acetic acid is sourced from PubChem (CID 95497583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).