2-(4-chloro-2-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid

C15H10ClNO3S — CID 107470129

IUPAC2-(4-chloro-2-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid
SMILESCOc1cc(Cl)ccc1-c1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C15H10ClNO3S/c1-20-12-7-9(16)3-4-10(12)14-17-11-5-2-8(15(18)19)6-13(11)21-14/h2-7H,1H3,(H,18,19)
InChIKeyFFJXTCWSGQTOKN-UHFFFAOYSA-N
MW319.77 g/mol
LogP4.32
Rot. Bonds3

About 2-(4-chloro-2-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid

2-(4-chloro-2-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid (PubChem CID 107470129) has the molecular formula C15H10ClNO3S and a molecular weight of 319.77 g/mol. Its IUPAC name is 2-(4-chloro-2-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-chloro-2-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid
PubChem CID107470129
Molecular FormulaC15H10ClNO3S
Molecular Weight319.77 g/mol
Exact Mass319.01
IUPAC Name2-(4-chloro-2-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid
SMILESCOc1cc(Cl)ccc1-c1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C15H10ClNO3S/c1-20-12-7-9(16)3-4-10(12)14-17-11-5-2-8(15(18)19)6-13(11)21-14/h2-7H,1H3,(H,18,19)
InChIKeyFFJXTCWSGQTOKN-UHFFFAOYSA-N
XLogP4.32
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-2-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81340585
2-(2-fluoro-6-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470295
4-(4-chloro-2-methoxyphenyl)-3-methylbenzoic acid
CID 53227532
2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride
CID 70181795
3-(6-chloro-1,3-benzothiazol-2-yl)benzoic acid
CID 79528960
2-(3-chloro-4-methylphenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470328
2-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470320
2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470249
2-(2,6-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470349
2-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470389
3-amino-5-(4-chloro-2-methoxyphenyl)thiophene-2-carboxylic acid
CID 83034408
5-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxyaniline
CID 79527850

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-(4-chloro-2-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid (CID 107470129) is 2-(4-chloro-2-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-(4-chloro-2-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-(4-chloro-2-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid is COc1cc(Cl)ccc1-c1nc2ccc(C(=O)O)cc2s1.
What is the InChIKey of 2-(4-chloro-2-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is FFJXTCWSGQTOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO3S/c1-20-12-7-9(16)3-4-10(12)14-17-11-5-2-8(15(18)19)6-13(11)21-14/h2-7H,1H3,(H,18,19).
What are the key properties of 2-(4-chloro-2-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid?
2-(4-chloro-2-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 319.77 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 107470129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).