1-amino-4-(1,3-benzothiazol-2-yl)-9,10-dioxo-3-sulfanylanthracene-2-sulfonic acid

C21H12N2O5S3 — CID 163533245

IUPAC1-amino-4-(1,3-benzothiazol-2-yl)-9,10-dioxo-3-sulfanylanthracene-2-sulfonic acid
SMILESNc1c2c(c(-c3nc4ccccc4s3)c(S)c1S(=O)(=O)O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H12N2O5S3/c22-16-14-13(17(24)9-5-1-2-6-10(9)18(14)25)15(19(29)20(16)31(26,27)28)21-23-11-7-3-4-8-12(11)30-21/h1-8,29H,22H2,(H,26,27,28)
InChIKeyGCRFFGDYYCHZCH-UHFFFAOYSA-N
MW468.54 g/mol
LogP3.86
Rot. Bonds2

About 1-amino-4-(1,3-benzothiazol-2-yl)-9,10-dioxo-3-sulfanylanthracene-2-sulfonic acid

1-amino-4-(1,3-benzothiazol-2-yl)-9,10-dioxo-3-sulfanylanthracene-2-sulfonic acid (PubChem CID 163533245) has the molecular formula C21H12N2O5S3 and a molecular weight of 468.54 g/mol. Its IUPAC name is 1-amino-4-(1,3-benzothiazol-2-yl)-9,10-dioxo-3-sulfanylanthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-4-(1,3-benzothiazol-2-yl)-9,10-dioxo-3-sulfanylanthracene-2-sulfonic acid
PubChem CID163533245
Molecular FormulaC21H12N2O5S3
Molecular Weight468.54 g/mol
Exact Mass467.99
IUPAC Name1-amino-4-(1,3-benzothiazol-2-yl)-9,10-dioxo-3-sulfanylanthracene-2-sulfonic acid
SMILESNc1c2c(c(-c3nc4ccccc4s3)c(S)c1S(=O)(=O)O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H12N2O5S3/c22-16-14-13(17(24)9-5-1-2-6-10(9)18(14)25)15(19(29)20(16)31(26,27)28)21-23-11-7-3-4-8-12(11)30-21/h1-8,29H,22H2,(H,26,27,28)
InChIKeyGCRFFGDYYCHZCH-UHFFFAOYSA-N
XLogP3.86
TPSA127.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-amino-4-(1,3-benzothiazol-2-yl)-9,10-dioxo-3-sulfanylanthracene-2-sulfonic acid 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

1-amino-4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromoanthracene-9,10-dione
CID 21235711
1,3-diamino-4-(3-aminophenyl)-9,10-dioxoanthracene-2-sulfonic acid
CID 154090052
2-amino-6-(1,3-benzothiazol-2-yl)phenol
CID 135623123
2-[2-[[2-(1,3-benzothiazol-2-yl)phenyl]sulfonyl-diazomethyl]sulfonylphenyl]-1,3-benzothiazole
CID 19931640
2-amino-3-(1,3-benzothiazol-2-yl)-1H-quinolin-4-one
CID 11748385
3-amino-2-hydroxy-9,10-dioxoanthracene-1-sulfonic acid
CID 154119724
2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenol
CID 136865282
3-amino-2-[2-(1,3-benzothiazol-2-yl)phenyl]propanoic acid
CID 117480933
1H-azirine;2-(1,3-benzothiazol-2-yl)phenol
CID 174888047
2-[2,6-bis(4-methylphenyl)phenyl]-1,3-benzothiazole
CID 102455086
4-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine
CID 135218835
3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-amine
CID 2735376

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(1,3-benzothiazol-2-yl)-9,10-dioxo-3-sulfanylanthracene-2-sulfonic acid?
The IUPAC name of 1-amino-4-(1,3-benzothiazol-2-yl)-9,10-dioxo-3-sulfanylanthracene-2-sulfonic acid (CID 163533245) is 1-amino-4-(1,3-benzothiazol-2-yl)-9,10-dioxo-3-sulfanylanthracene-2-sulfonic acid.
What is the SMILES notation for 1-amino-4-(1,3-benzothiazol-2-yl)-9,10-dioxo-3-sulfanylanthracene-2-sulfonic acid?
The canonical SMILES for 1-amino-4-(1,3-benzothiazol-2-yl)-9,10-dioxo-3-sulfanylanthracene-2-sulfonic acid is Nc1c2c(c(-c3nc4ccccc4s3)c(S)c1S(=O)(=O)O)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-(1,3-benzothiazol-2-yl)-9,10-dioxo-3-sulfanylanthracene-2-sulfonic acid?
The InChIKey is GCRFFGDYYCHZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N2O5S3/c22-16-14-13(17(24)9-5-1-2-6-10(9)18(14)25)15(19(29)20(16)31(26,27)28)21-23-11-7-3-4-8-12(11)30-21/h1-8,29H,22H2,(H,26,27,28).
What are the key properties of 1-amino-4-(1,3-benzothiazol-2-yl)-9,10-dioxo-3-sulfanylanthracene-2-sulfonic acid?
1-amino-4-(1,3-benzothiazol-2-yl)-9,10-dioxo-3-sulfanylanthracene-2-sulfonic acid has a molecular weight of 468.54 g/mol, XLogP of 3.86, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(1,3-benzothiazol-2-yl)-9,10-dioxo-3-sulfanylanthracene-2-sulfonic acid is sourced from PubChem (CID 163533245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).