4-[(6-nitro-1,3-benzothiazol-2-yl)amino]-10H-acridin-9-one

C20H12N4O3S — CID 5325416

IUPAC4-[(6-nitro-1,3-benzothiazol-2-yl)amino]-10H-acridin-9-one
SMILESO=c1c2ccccc2[nH]c2c(Nc3nc4ccc([N+](=O)[O-])cc4s3)cccc12
InChIInChI=1S/C20H12N4O3S/c25-19-12-4-1-2-6-14(12)21-18-13(19)5-3-7-16(18)23-20-22-15-9-8-11(24(26)27)10-17(15)28-20/h1-10H,(H,21,25)(H,22,23)
InChIKeyLXWJOLSUKLDIPF-UHFFFAOYSA-N
MW388.41 g/mol
LogP4.94
Rot. Bonds3

About 4-[(6-nitro-1,3-benzothiazol-2-yl)amino]-10H-acridin-9-one

4-[(6-nitro-1,3-benzothiazol-2-yl)amino]-10H-acridin-9-one (PubChem CID 5325416) has the molecular formula C20H12N4O3S and a molecular weight of 388.41 g/mol. Its IUPAC name is 4-[(6-nitro-1,3-benzothiazol-2-yl)amino]-10H-acridin-9-one.

Molecular Properties

Compound Name4-[(6-nitro-1,3-benzothiazol-2-yl)amino]-10H-acridin-9-one
PubChem CID5325416
Molecular FormulaC20H12N4O3S
Molecular Weight388.41 g/mol
Exact Mass388.06
IUPAC Name4-[(6-nitro-1,3-benzothiazol-2-yl)amino]-10H-acridin-9-one
SMILESO=c1c2ccccc2[nH]c2c(Nc3nc4ccc([N+](=O)[O-])cc4s3)cccc12
InChIInChI=1S/C20H12N4O3S/c25-19-12-4-1-2-6-14(12)21-18-13(19)5-3-7-16(18)23-20-22-15-9-8-11(24(26)27)10-17(15)28-20/h1-10H,(H,21,25)(H,22,23)
InChIKeyLXWJOLSUKLDIPF-UHFFFAOYSA-N
XLogP4.94
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 4233082
N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine
CID 56575673
7-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878878
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
5-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 19629690
N,N-dimethyl-N'-(6-nitro-1,3-benzothiazol-2-yl)-1-phenylethane-1,2-diamine
CID 56575945
1-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)methanesulfonamide
CID 63665732
2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7329698
3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 1308942
2-nitro-10H-acridin-9-one;sulfuryl dichloride
CID 159861980
6-nitro-N-(2-phenoxyethyl)-1,3-benzothiazol-2-amine
CID 53297729
6-nitro-N-[(1S)-1-pyridin-2-ylethyl]-1,3-benzothiazol-2-amine
CID 95146064

Frequently Asked Questions

What is the IUPAC name of 4-[(6-nitro-1,3-benzothiazol-2-yl)amino]-10H-acridin-9-one?
The IUPAC name of 4-[(6-nitro-1,3-benzothiazol-2-yl)amino]-10H-acridin-9-one (CID 5325416) is 4-[(6-nitro-1,3-benzothiazol-2-yl)amino]-10H-acridin-9-one.
What is the SMILES notation for 4-[(6-nitro-1,3-benzothiazol-2-yl)amino]-10H-acridin-9-one?
The canonical SMILES for 4-[(6-nitro-1,3-benzothiazol-2-yl)amino]-10H-acridin-9-one is O=c1c2ccccc2[nH]c2c(Nc3nc4ccc([N+](=O)[O-])cc4s3)cccc12.
What is the InChIKey of 4-[(6-nitro-1,3-benzothiazol-2-yl)amino]-10H-acridin-9-one?
The InChIKey is LXWJOLSUKLDIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O3S/c25-19-12-4-1-2-6-14(12)21-18-13(19)5-3-7-16(18)23-20-22-15-9-8-11(24(26)27)10-17(15)28-20/h1-10H,(H,21,25)(H,22,23).
What are the key properties of 4-[(6-nitro-1,3-benzothiazol-2-yl)amino]-10H-acridin-9-one?
4-[(6-nitro-1,3-benzothiazol-2-yl)amino]-10H-acridin-9-one has a molecular weight of 388.41 g/mol, XLogP of 4.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-nitro-1,3-benzothiazol-2-yl)amino]-10H-acridin-9-one is sourced from PubChem (CID 5325416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).