1-amino-4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromoanthracene-9,10-dione

C21H11BrN2O2S2 — CID 21235711

IUPAC1-amino-4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromoanthracene-9,10-dione
SMILESNc1c(Br)cc(Sc2nc3ccccc3s2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H11BrN2O2S2/c22-12-9-15(28-21-24-13-7-3-4-8-14(13)27-21)16-17(18(12)23)20(26)11-6-2-1-5-10(11)19(16)25/h1-9H,23H2
InChIKeyCDDMMTSQPCWLID-UHFFFAOYSA-N
MW467.37 g/mol
LogP5.57
Rot. Bonds2

About 1-amino-4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromoanthracene-9,10-dione

1-amino-4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromoanthracene-9,10-dione (PubChem CID 21235711) has the molecular formula C21H11BrN2O2S2 and a molecular weight of 467.37 g/mol. Its IUPAC name is 1-amino-4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromoanthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromoanthracene-9,10-dione
PubChem CID21235711
Molecular FormulaC21H11BrN2O2S2
Molecular Weight467.37 g/mol
Exact Mass465.94
IUPAC Name1-amino-4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromoanthracene-9,10-dione
SMILESNc1c(Br)cc(Sc2nc3ccccc3s2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H11BrN2O2S2/c22-12-9-15(28-21-24-13-7-3-4-8-14(13)27-21)16-17(18(12)23)20(26)11-6-2-1-5-10(11)19(16)25/h1-9H,23H2
InChIKeyCDDMMTSQPCWLID-UHFFFAOYSA-N
XLogP5.57
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.37
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

4-(1,3-benzothiazol-2-ylsulfanyl)-3-bromobenzoic acid
CID 82800722
1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]ethanamine
CID 43189263
2-amino-3-(1,3-benzothiazol-2-ylsulfanyl)benzoic acid
CID 115547402
1-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-bromophenyl]ethanol
CID 82973200
1-amino-4-(1,3-benzothiazol-2-yl)-9,10-dioxo-3-sulfanylanthracene-2-sulfonic acid
CID 163533245
4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromobenzoic acid
CID 107282625
4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dichloroaniline
CID 106891279
6-(1,3-benzothiazol-2-ylsulfanyl)-1H-indole-2,3-dione
CID 43586478
4-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazol-2-amine
CID 90885082
2-(1,3-benzothiazol-2-yl)-6-bromo-4-nitroaniline
CID 19930351
2-(1,3-benzothiazol-2-ylsulfanyl)naphthalene-1,4-diol
CID 15141994
2-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole
CID 114870822

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromoanthracene-9,10-dione?
The IUPAC name of 1-amino-4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromoanthracene-9,10-dione (CID 21235711) is 1-amino-4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromoanthracene-9,10-dione.
What is the SMILES notation for 1-amino-4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromoanthracene-9,10-dione?
The canonical SMILES for 1-amino-4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromoanthracene-9,10-dione is Nc1c(Br)cc(Sc2nc3ccccc3s2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromoanthracene-9,10-dione?
The InChIKey is CDDMMTSQPCWLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11BrN2O2S2/c22-12-9-15(28-21-24-13-7-3-4-8-14(13)27-21)16-17(18(12)23)20(26)11-6-2-1-5-10(11)19(16)25/h1-9H,23H2.
What are the key properties of 1-amino-4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromoanthracene-9,10-dione?
1-amino-4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromoanthracene-9,10-dione has a molecular weight of 467.37 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromoanthracene-9,10-dione is sourced from PubChem (CID 21235711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).