4-(6-methoxy-1,2-benzothiazol-7-yl)naphthalene-1-carboxylic acid

C19H13NO3S — CID 131985808

IUPAC4-(6-methoxy-1,2-benzothiazol-7-yl)naphthalene-1-carboxylic acid
SMILESCOc1ccc2cnsc2c1-c1ccc(C(=O)O)c2ccccc12
InChIInChI=1S/C19H13NO3S/c1-23-16-9-6-11-10-20-24-18(11)17(16)14-7-8-15(19(21)22)13-5-3-2-4-12(13)14/h2-10H,1H3,(H,21,22)
InChIKeyZLEPPEWFRQBDOL-UHFFFAOYSA-N
MW335.38 g/mol
LogP4.82
Rot. Bonds3

About 4-(6-methoxy-1,2-benzothiazol-7-yl)naphthalene-1-carboxylic acid

4-(6-methoxy-1,2-benzothiazol-7-yl)naphthalene-1-carboxylic acid (PubChem CID 131985808) has the molecular formula C19H13NO3S and a molecular weight of 335.38 g/mol. Its IUPAC name is 4-(6-methoxy-1,2-benzothiazol-7-yl)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-(6-methoxy-1,2-benzothiazol-7-yl)naphthalene-1-carboxylic acid
PubChem CID131985808
Molecular FormulaC19H13NO3S
Molecular Weight335.38 g/mol
Exact Mass335.06
IUPAC Name4-(6-methoxy-1,2-benzothiazol-7-yl)naphthalene-1-carboxylic acid
SMILESCOc1ccc2cnsc2c1-c1ccc(C(=O)O)c2ccccc12
InChIInChI=1S/C19H13NO3S/c1-23-16-9-6-11-10-20-24-18(11)17(16)14-7-8-15(19(21)22)13-5-3-2-4-12(13)14/h2-10H,1H3,(H,21,22)
InChIKeyZLEPPEWFRQBDOL-UHFFFAOYSA-N
XLogP4.82
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-1,2-benzothiazol-7-yl)naphthalene-1-carboxylic acid?
The IUPAC name of 4-(6-methoxy-1,2-benzothiazol-7-yl)naphthalene-1-carboxylic acid (CID 131985808) is 4-(6-methoxy-1,2-benzothiazol-7-yl)naphthalene-1-carboxylic acid.
What is the SMILES notation for 4-(6-methoxy-1,2-benzothiazol-7-yl)naphthalene-1-carboxylic acid?
The canonical SMILES for 4-(6-methoxy-1,2-benzothiazol-7-yl)naphthalene-1-carboxylic acid is COc1ccc2cnsc2c1-c1ccc(C(=O)O)c2ccccc12.
What is the InChIKey of 4-(6-methoxy-1,2-benzothiazol-7-yl)naphthalene-1-carboxylic acid?
The InChIKey is ZLEPPEWFRQBDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO3S/c1-23-16-9-6-11-10-20-24-18(11)17(16)14-7-8-15(19(21)22)13-5-3-2-4-12(13)14/h2-10H,1H3,(H,21,22).
What are the key properties of 4-(6-methoxy-1,2-benzothiazol-7-yl)naphthalene-1-carboxylic acid?
4-(6-methoxy-1,2-benzothiazol-7-yl)naphthalene-1-carboxylic acid has a molecular weight of 335.38 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-1,2-benzothiazol-7-yl)naphthalene-1-carboxylic acid is sourced from PubChem (CID 131985808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).