4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]benzoic acid

C14H10N2O4S2 — CID 22766695

IUPAC4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]benzoic acid
SMILESNc1ccc2nc(S(=O)(=O)c3ccc(C(=O)O)cc3)sc2c1
InChIInChI=1S/C14H10N2O4S2/c15-9-3-6-11-12(7-9)21-14(16-11)22(19,20)10-4-1-8(2-5-10)13(17)18/h1-7H,15H2,(H,17,18)
InChIKeySRVKJOFVVBRMPN-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.41
Rot. Bonds3

About 4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]benzoic acid

4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]benzoic acid (PubChem CID 22766695) has the molecular formula C14H10N2O4S2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]benzoic acid
PubChem CID22766695
Molecular FormulaC14H10N2O4S2
Molecular Weight334.38 g/mol
Exact Mass334.01
IUPAC Name4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]benzoic acid
SMILESNc1ccc2nc(S(=O)(=O)c3ccc(C(=O)O)cc3)sc2c1
InChIInChI=1S/C14H10N2O4S2/c15-9-3-6-11-12(7-9)21-14(16-11)22(19,20)10-4-1-8(2-5-10)13(17)18/h1-7H,15H2,(H,17,18)
InChIKeySRVKJOFVVBRMPN-UHFFFAOYSA-N
XLogP2.41
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(trifluoromethylsulfonyl)-1,3-benzothiazol-6-amine
CID 61369334
4-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzoic acid
CID 2880608
4-amino-N-[6-[[2-[(4-aminobenzoyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]-1,3-benzothiazol-2-yl]benzamide
CID 4205104
2-(4-methylsulfonylphenyl)-1,3-benzothiazol-6-amine
CID 66203444
2-(4,4,4-trifluorobutylsulfonyl)-1,3-benzothiazol-6-amine
CID 115517934
4-(4-aminophenyl)sulfonylaniline;4-hydroxybenzoic acid
CID 175386135
2-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-N-methyl-N-propan-2-ylacetamide
CID 61367807
2-(oxolan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine
CID 55090459
2-(3-ethoxypropylsulfonyl)-1,3-benzothiazol-6-amine
CID 65180674
2-(oxan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine
CID 61368196
4-(4-carboxyphenyl)sulfonylbenzoic acid;copper
CID 67782249
4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-2,2-dimethylbutanenitrile
CID 65251846

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]benzoic acid?
The IUPAC name of 4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]benzoic acid (CID 22766695) is 4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]benzoic acid?
The canonical SMILES for 4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]benzoic acid is Nc1ccc2nc(S(=O)(=O)c3ccc(C(=O)O)cc3)sc2c1.
What is the InChIKey of 4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]benzoic acid?
The InChIKey is SRVKJOFVVBRMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4S2/c15-9-3-6-11-12(7-9)21-14(16-11)22(19,20)10-4-1-8(2-5-10)13(17)18/h1-7H,15H2,(H,17,18).
What are the key properties of 4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]benzoic acid?
4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]benzoic acid has a molecular weight of 334.38 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 22766695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).