4-(2-amino-1,3-benzothiazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide

C15H13N7O4S3 — CID 149157312

IUPAC4-(2-amino-1,3-benzothiazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
SMILESNc1nc2c(-c3ccc(S(N)(=O)=O)c(S(N)(=O)=O)c3C3=NCN=N3)cccc2s1
InChIInChI=1S/C15H13N7O4S3/c16-15-21-12-8(2-1-3-9(12)27-15)7-4-5-10(28(17,23)24)13(29(18,25)26)11(7)14-19-6-20-22-14/h1-5H,6H2,(H2,16,21)(H2,17,23,24)(H2,18,25,26)
InChIKeyRRCBGZJDJNZOIP-UHFFFAOYSA-N
MW451.52 g/mol
LogP1.01
Rot. Bonds4

About 4-(2-amino-1,3-benzothiazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide

4-(2-amino-1,3-benzothiazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 149157312) has the molecular formula C15H13N7O4S3 and a molecular weight of 451.52 g/mol. Its IUPAC name is 4-(2-amino-1,3-benzothiazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name4-(2-amino-1,3-benzothiazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
PubChem CID149157312
Molecular FormulaC15H13N7O4S3
Molecular Weight451.52 g/mol
Exact Mass451.02
IUPAC Name4-(2-amino-1,3-benzothiazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
SMILESNc1nc2c(-c3ccc(S(N)(=O)=O)c(S(N)(=O)=O)c3C3=NCN=N3)cccc2s1
InChIInChI=1S/C15H13N7O4S3/c16-15-21-12-8(2-1-3-9(12)27-15)7-4-5-10(28(17,23)24)13(29(18,25)26)11(7)14-19-6-20-22-14/h1-5H,6H2,(H2,16,21)(H2,17,23,24)(H2,18,25,26)
InChIKeyRRCBGZJDJNZOIP-UHFFFAOYSA-N
XLogP1.01
TPSA196.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-(2-amino-1,3-benzothiazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-6-propylsulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 157349190
3-(2-amino-7-methyl-1,3-benzothiazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 158907306
3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135149650
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-azoniabicyclo[3.1.0]hexan-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 148744568
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-methyl-1-N-pentyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 159232624
3-(2-amino-1,3-benzothiazol-4-yl)-6-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135311128
1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1-methylbenzimidazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
CID 149120969
3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 159946543
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-methyl-1-N-(2-pyridin-4-ylethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311666
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(6-amino-8-oxabicyclo[3.2.1]octan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310742
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[(4-aminooxan-4-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311956
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(azetidin-1-ium-3-yl)-1-N-methyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;2,2,2-trifluoroacetate
CID 135311036

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1,3-benzothiazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 4-(2-amino-1,3-benzothiazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide (CID 149157312) is 4-(2-amino-1,3-benzothiazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 4-(2-amino-1,3-benzothiazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 4-(2-amino-1,3-benzothiazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide is Nc1nc2c(-c3ccc(S(N)(=O)=O)c(S(N)(=O)=O)c3C3=NCN=N3)cccc2s1.
What is the InChIKey of 4-(2-amino-1,3-benzothiazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is RRCBGZJDJNZOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N7O4S3/c16-15-21-12-8(2-1-3-9(12)27-15)7-4-5-10(28(17,23)24)13(29(18,25)26)11(7)14-19-6-20-22-14/h1-5H,6H2,(H2,16,21)(H2,17,23,24)(H2,18,25,26).
What are the key properties of 4-(2-amino-1,3-benzothiazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide?
4-(2-amino-1,3-benzothiazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 451.52 g/mol, XLogP of 1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1,3-benzothiazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 149157312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).