2-(1,3-benzothiazol-2-ylmethoxy)-5-methylbenzoic acid

C16H13NO3S — CID 60652782

IUPAC2-(1,3-benzothiazol-2-ylmethoxy)-5-methylbenzoic acid
SMILESCc1ccc(OCc2nc3ccccc3s2)c(C(=O)O)c1
InChIInChI=1S/C16H13NO3S/c1-10-6-7-13(11(8-10)16(18)19)20-9-15-17-12-4-2-3-5-14(12)21-15/h2-8H,9H2,1H3,(H,18,19)
InChIKeyYOMHIGKEZMIVHW-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.88
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylmethoxy)-5-methylbenzoic acid

2-(1,3-benzothiazol-2-ylmethoxy)-5-methylbenzoic acid (PubChem CID 60652782) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethoxy)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethoxy)-5-methylbenzoic acid
PubChem CID60652782
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name2-(1,3-benzothiazol-2-ylmethoxy)-5-methylbenzoic acid
SMILESCc1ccc(OCc2nc3ccccc3s2)c(C(=O)O)c1
InChIInChI=1S/C16H13NO3S/c1-10-6-7-13(11(8-10)16(18)19)20-9-15-17-12-4-2-3-5-14(12)21-15/h2-8H,9H2,1H3,(H,18,19)
InChIKeyYOMHIGKEZMIVHW-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

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Related Compounds

2-(1,3-benzothiazol-2-yloxy)-5-methylbenzoic acid
CID 61396339
2-[(4-methyl-2-nitrophenoxy)methyl]-1,3-benzothiazole
CID 8560374
4-(1,3-benzothiazol-2-ylmethoxy)-3-fluorobenzoic acid
CID 107689778
3-amino-4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid
CID 104631513
1-[2-(1,3-benzothiazol-2-ylmethoxy)-4-bromophenyl]ethanone
CID 103750338
1,3-benzothiazol-2-ylmethyl 3-(2,4-dimethylphenoxy)propanoate
CID 55577577
1,3-benzothiazol-2-ylmethyl 2-hydroxy-4-methylbenzoate
CID 2611498
propan-2-yl 5-acetamido-2-(1,3-benzothiazol-2-ylmethoxy)benzoate
CID 18932112
1-(2-amino-5-methylphenyl)-2-(1,3-benzothiazol-2-yl)ethanone
CID 116581404
N-[2-(1,3-benzothiazol-2-ylmethoxy)phenyl]acetamide
CID 7506157
5-methyl-2-[(2-methylphenyl)methoxy]benzoic acid
CID 25109956
(1R)-1-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methylphenyl]ethanol
CID 104631332

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethoxy)-5-methylbenzoic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethoxy)-5-methylbenzoic acid (CID 60652782) is 2-(1,3-benzothiazol-2-ylmethoxy)-5-methylbenzoic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethoxy)-5-methylbenzoic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethoxy)-5-methylbenzoic acid is Cc1ccc(OCc2nc3ccccc3s2)c(C(=O)O)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethoxy)-5-methylbenzoic acid?
The InChIKey is YOMHIGKEZMIVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-10-6-7-13(11(8-10)16(18)19)20-9-15-17-12-4-2-3-5-14(12)21-15/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethoxy)-5-methylbenzoic acid?
2-(1,3-benzothiazol-2-ylmethoxy)-5-methylbenzoic 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 2-(1,3-benzothiazol-2-ylmethoxy)-5-methylbenzoic acid is sourced from PubChem (CID 60652782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).