2-amino-3-(1,3-benzothiazol-2-ylsulfanyl)benzoic acid

C14H10N2O2S2 — CID 115547402

IUPAC2-amino-3-(1,3-benzothiazol-2-ylsulfanyl)benzoic acid
SMILESNc1c(Sc2nc3ccccc3s2)cccc1C(=O)O
InChIInChI=1S/C14H10N2O2S2/c15-12-8(13(17)18)4-3-7-11(12)20-14-16-9-5-1-2-6-10(9)19-14/h1-7H,15H2,(H,17,18)
InChIKeyUAWJNNCRMAHEKR-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.73
Rot. Bonds3

About 2-amino-3-(1,3-benzothiazol-2-ylsulfanyl)benzoic acid

2-amino-3-(1,3-benzothiazol-2-ylsulfanyl)benzoic acid (PubChem CID 115547402) has the molecular formula C14H10N2O2S2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-amino-3-(1,3-benzothiazol-2-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-amino-3-(1,3-benzothiazol-2-ylsulfanyl)benzoic acid
PubChem CID115547402
Molecular FormulaC14H10N2O2S2
Molecular Weight302.38 g/mol
Exact Mass302.02
IUPAC Name2-amino-3-(1,3-benzothiazol-2-ylsulfanyl)benzoic acid
SMILESNc1c(Sc2nc3ccccc3s2)cccc1C(=O)O
InChIInChI=1S/C14H10N2O2S2/c15-12-8(13(17)18)4-3-7-11(12)20-14-16-9-5-1-2-6-10(9)19-14/h1-7H,15H2,(H,17,18)
InChIKeyUAWJNNCRMAHEKR-UHFFFAOYSA-N
XLogP3.73
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzothiazol-2-ylsulfanyl)-6-methylpyridine-3-carboxylic acid
CID 81239156
2-amino-3-phenylsulfanylbenzoic acid
CID 115547407
2-amino-3-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
CID 115547475
4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromobenzoic acid
CID 107282625
4-(1,3-benzothiazol-2-ylsulfanyl)-3-bromobenzoic acid
CID 82800722
1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]ethanamine
CID 43189263
6-(1,3-benzothiazol-2-ylsulfanyl)pyridazine-3-carboxylic acid
CID 54919493
[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]thiourea
CID 169360129
methyl 2-(1,3-benzothiazol-2-yldisulfanyl)benzoate
CID 154095948
2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethylsulfanyl]benzoate
CID 7040361
5-amino-2-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorobenzamide
CID 107198338
1-amino-4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromoanthracene-9,10-dione
CID 21235711

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1,3-benzothiazol-2-ylsulfanyl)benzoic acid?
The IUPAC name of 2-amino-3-(1,3-benzothiazol-2-ylsulfanyl)benzoic acid (CID 115547402) is 2-amino-3-(1,3-benzothiazol-2-ylsulfanyl)benzoic acid.
What is the SMILES notation for 2-amino-3-(1,3-benzothiazol-2-ylsulfanyl)benzoic acid?
The canonical SMILES for 2-amino-3-(1,3-benzothiazol-2-ylsulfanyl)benzoic acid is Nc1c(Sc2nc3ccccc3s2)cccc1C(=O)O.
What is the InChIKey of 2-amino-3-(1,3-benzothiazol-2-ylsulfanyl)benzoic acid?
The InChIKey is UAWJNNCRMAHEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2S2/c15-12-8(13(17)18)4-3-7-11(12)20-14-16-9-5-1-2-6-10(9)19-14/h1-7H,15H2,(H,17,18).
What are the key properties of 2-amino-3-(1,3-benzothiazol-2-ylsulfanyl)benzoic acid?
2-amino-3-(1,3-benzothiazol-2-ylsulfanyl)benzoic acid has a molecular weight of 302.38 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1,3-benzothiazol-2-ylsulfanyl)benzoic acid is sourced from PubChem (CID 115547402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).