5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carboxylic acid

C17H13Cl2NO3S — CID 166518775

IUPAC5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carboxylic acid
SMILESCOc1cccc(CCc2nsc3c(Cl)c(C(=O)O)c(Cl)cc23)c1
InChIInChI=1S/C17H13Cl2NO3S/c1-23-10-4-2-3-9(7-10)5-6-13-11-8-12(18)14(17(21)22)15(19)16(11)24-20-13/h2-4,7-8H,5-6H2,1H3,(H,21,22)
InChIKeyGDMRHMFFDJDSSJ-UHFFFAOYSA-N
MW382.27 g/mol
LogP5.10
Rot. Bonds5

About 5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carboxylic acid

5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carboxylic acid (PubChem CID 166518775) has the molecular formula C17H13Cl2NO3S and a molecular weight of 382.27 g/mol. Its IUPAC name is 5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carboxylic acid
PubChem CID166518775
Molecular FormulaC17H13Cl2NO3S
Molecular Weight382.27 g/mol
Exact Mass381.00
IUPAC Name5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carboxylic acid
SMILESCOc1cccc(CCc2nsc3c(Cl)c(C(=O)O)c(Cl)cc23)c1
InChIInChI=1S/C17H13Cl2NO3S/c1-23-10-4-2-3-9(7-10)5-6-13-11-8-12(18)14(17(21)22)15(19)16(11)24-20-13/h2-4,7-8H,5-6H2,1H3,(H,21,22)
InChIKeyGDMRHMFFDJDSSJ-UHFFFAOYSA-N
XLogP5.10
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.27
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-2-[[5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
CID 166518756
2,6-dichloro-4-[3-(3-methoxyphenyl)propanoyl]benzoic acid
CID 167567818
2-(3-methoxyphenyl)-1-(2,4,6-trichlorophenyl)ethanone
CID 105348903
4-[(3-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 82480528
2-[2-(3-methoxyphenyl)ethylamino]-4-methylpyridine-3-carboxylic acid
CID 107854772
1-(2,6-dimethylphenyl)-3-(3-methoxyphenyl)propan-1-one
CID 24725838
2,6-dichloro-4-[2-[(3-methoxyphenyl)-methylphosphoryl]ethyl]benzoic acid
CID 175512520
N-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methoxyphenyl)propanamide
CID 35425039
5-(3-methoxyphenyl)-2-oxopentanoic acid
CID 57090432
5-[(3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxylic acid;hydrochloride
CID 70512473
5-[(3-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 64630076
4-chloro-3-[3-(3-methoxyphenyl)propanoylamino]benzoic acid
CID 141007935

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carboxylic acid?
The IUPAC name of 5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carboxylic acid (CID 166518775) is 5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carboxylic acid?
The canonical SMILES for 5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carboxylic acid is COc1cccc(CCc2nsc3c(Cl)c(C(=O)O)c(Cl)cc23)c1.
What is the InChIKey of 5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carboxylic acid?
The InChIKey is GDMRHMFFDJDSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO3S/c1-23-10-4-2-3-9(7-10)5-6-13-11-8-12(18)14(17(21)22)15(19)16(11)24-20-13/h2-4,7-8H,5-6H2,1H3,(H,21,22).
What are the key properties of 5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carboxylic acid?
5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carboxylic acid has a molecular weight of 382.27 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 166518775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).