4-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid

C14H10N2O2S2 — CID 59831052

IUPAC4-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid
SMILESNc1cc2sc(-c3ccc(C(=O)O)cc3)nc2cc1S
InChIInChI=1S/C14H10N2O2S2/c15-9-5-12-10(6-11(9)19)16-13(20-12)7-1-3-8(4-2-7)14(17)18/h1-6,19H,15H2,(H,17,18)
InChIKeyKASRJXJIMINERK-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.53
Rot. Bonds2

About 4-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid

4-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid (PubChem CID 59831052) has the molecular formula C14H10N2O2S2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 4-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid
PubChem CID59831052
Molecular FormulaC14H10N2O2S2
Molecular Weight302.38 g/mol
Exact Mass302.02
IUPAC Name4-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid
SMILESNc1cc2sc(-c3ccc(C(=O)O)cc3)nc2cc1S
InChIInChI=1S/C14H10N2O2S2/c15-9-5-12-10(6-11(9)19)16-13(20-12)7-1-3-8(4-2-7)14(17)18/h1-6,19H,15H2,(H,17,18)
InChIKeyKASRJXJIMINERK-UHFFFAOYSA-N
XLogP3.53
TPSA76.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid?
The IUPAC name of 4-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid (CID 59831052) is 4-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid.
What is the SMILES notation for 4-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid?
The canonical SMILES for 4-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid is Nc1cc2sc(-c3ccc(C(=O)O)cc3)nc2cc1S.
What is the InChIKey of 4-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid?
The InChIKey is KASRJXJIMINERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2S2/c15-9-5-12-10(6-11(9)19)16-13(20-12)7-1-3-8(4-2-7)14(17)18/h1-6,19H,15H2,(H,17,18).
What are the key properties of 4-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid?
4-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid has a molecular weight of 302.38 g/mol, XLogP of 3.53, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid is sourced from PubChem (CID 59831052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).