1,3-benzothiazole-4,7-dicarboxylic acid

C9H5NO4S — CID 177414236

IUPAC1,3-benzothiazole-4,7-dicarboxylic acid
SMILESO=C(O)c1ccc(C(=O)O)c2scnc12
InChIInChI=1S/C9H5NO4S/c11-8(12)4-1-2-5(9(13)14)7-6(4)10-3-15-7/h1-3H,(H,11,12)(H,13,14)
InChIKeyPRRCGCXELDGHFI-UHFFFAOYSA-N
MW223.21 g/mol
LogP1.69
Rot. Bonds2

About 1,3-benzothiazole-4,7-dicarboxylic acid

1,3-benzothiazole-4,7-dicarboxylic acid (PubChem CID 177414236) has the molecular formula C9H5NO4S and a molecular weight of 223.21 g/mol. Its IUPAC name is 1,3-benzothiazole-4,7-dicarboxylic acid.

Molecular Properties

Compound Name1,3-benzothiazole-4,7-dicarboxylic acid
PubChem CID177414236
Molecular FormulaC9H5NO4S
Molecular Weight223.21 g/mol
Exact Mass222.99
IUPAC Name1,3-benzothiazole-4,7-dicarboxylic acid
SMILESO=C(O)c1ccc(C(=O)O)c2scnc12
InChIInChI=1S/C9H5NO4S/c11-8(12)4-1-2-5(9(13)14)7-6(4)10-3-15-7/h1-3H,(H,11,12)(H,13,14)
InChIKeyPRRCGCXELDGHFI-UHFFFAOYSA-N
XLogP1.69
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.21
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole-4,7-dicarboxylic acid?
The IUPAC name of 1,3-benzothiazole-4,7-dicarboxylic acid (CID 177414236) is 1,3-benzothiazole-4,7-dicarboxylic acid.
What is the SMILES notation for 1,3-benzothiazole-4,7-dicarboxylic acid?
The canonical SMILES for 1,3-benzothiazole-4,7-dicarboxylic acid is O=C(O)c1ccc(C(=O)O)c2scnc12.
What is the InChIKey of 1,3-benzothiazole-4,7-dicarboxylic acid?
The InChIKey is PRRCGCXELDGHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO4S/c11-8(12)4-1-2-5(9(13)14)7-6(4)10-3-15-7/h1-3H,(H,11,12)(H,13,14).
What are the key properties of 1,3-benzothiazole-4,7-dicarboxylic acid?
1,3-benzothiazole-4,7-dicarboxylic acid has a molecular weight of 223.21 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole-4,7-dicarboxylic acid is sourced from PubChem (CID 177414236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).