5-methoxy-2-(2-phenylethylamino)-1,3-benzothiazole-6-carboxylic acid

C17H16N2O3S — CID 82548344

IUPAC5-methoxy-2-(2-phenylethylamino)-1,3-benzothiazole-6-carboxylic acid
SMILESCOc1cc2nc(NCCc3ccccc3)sc2cc1C(=O)O
InChIInChI=1S/C17H16N2O3S/c1-22-14-10-13-15(9-12(14)16(20)21)23-17(19-13)18-8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyMHUFKNZBIZQGHG-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.66
Rot. Bonds6

About 5-methoxy-2-(2-phenylethylamino)-1,3-benzothiazole-6-carboxylic acid

5-methoxy-2-(2-phenylethylamino)-1,3-benzothiazole-6-carboxylic acid (PubChem CID 82548344) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 5-methoxy-2-(2-phenylethylamino)-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name5-methoxy-2-(2-phenylethylamino)-1,3-benzothiazole-6-carboxylic acid
PubChem CID82548344
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name5-methoxy-2-(2-phenylethylamino)-1,3-benzothiazole-6-carboxylic acid
SMILESCOc1cc2nc(NCCc3ccccc3)sc2cc1C(=O)O
InChIInChI=1S/C17H16N2O3S/c1-22-14-10-13-15(9-12(14)16(20)21)23-17(19-13)18-8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyMHUFKNZBIZQGHG-UHFFFAOYSA-N
XLogP3.66
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-anilino-5-methoxy-1,3-benzothiazole-6-carboxylate
CID 82548339
4,7-dimethoxy-N-(2-phenylethyl)-1,3-benzothiazol-2-amine
CID 82549487
2-(cyclopentylamino)-5-methoxy-1,3-benzothiazole-6-carboxylic acid
CID 82548345
6-methoxy-2-phenyl-1,3-benzothiazole-5-carboxylic acid
CID 67851580
5-methoxy-2-(prop-2-enoxycarbonylamino)-1,3-benzothiazole-6-carboxylic acid
CID 167718002
2-(cyclohexylamino)-5-methoxy-1,3-benzothiazole-6-carboxylic acid
CID 82548346
1-benzyl-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea
CID 121081082
6-(6,7-dimethoxyquinolin-4-yl)oxy-5-(fluoromethyl)-N-(2-phenylethyl)-1,3-benzothiazol-2-amine
CID 91102546
N-(2-phenylethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazol-2-amine
CID 82548504
6-ethylsulfanyl-N-(2-phenylethyl)-1,3-benzothiazol-2-amine
CID 82548837
4-ethyl-6-methoxy-N-(2-phenylethyl)-1,3-benzothiazol-2-amine
CID 82548617
4-methyl-2-(2-phenylethylamino)-1,3-thiazole-5-carboxylic acid
CID 4961858

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(2-phenylethylamino)-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 5-methoxy-2-(2-phenylethylamino)-1,3-benzothiazole-6-carboxylic acid (CID 82548344) is 5-methoxy-2-(2-phenylethylamino)-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 5-methoxy-2-(2-phenylethylamino)-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 5-methoxy-2-(2-phenylethylamino)-1,3-benzothiazole-6-carboxylic acid is COc1cc2nc(NCCc3ccccc3)sc2cc1C(=O)O.
What is the InChIKey of 5-methoxy-2-(2-phenylethylamino)-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is MHUFKNZBIZQGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-22-14-10-13-15(9-12(14)16(20)21)23-17(19-13)18-8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 5-methoxy-2-(2-phenylethylamino)-1,3-benzothiazole-6-carboxylic acid?
5-methoxy-2-(2-phenylethylamino)-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 328.39 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(2-phenylethylamino)-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 82548344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).