6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine

C13H8N4O4S — CID 4233082

IUPAC6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1ccc(Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C13H8N4O4S/c18-16(19)9-3-1-8(2-4-9)14-13-15-11-6-5-10(17(20)21)7-12(11)22-13/h1-7H,(H,14,15)
InChIKeyAEHSCBLHNMWZRF-UHFFFAOYSA-N
MW316.30 g/mol
LogP3.86
Rot. Bonds4

About 6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine

6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine (PubChem CID 4233082) has the molecular formula C13H8N4O4S and a molecular weight of 316.30 g/mol. Its IUPAC name is 6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
PubChem CID4233082
Molecular FormulaC13H8N4O4S
Molecular Weight316.30 g/mol
Exact Mass316.03
IUPAC Name6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1ccc(Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C13H8N4O4S/c18-16(19)9-3-1-8(2-4-9)14-13-15-11-6-5-10(17(20)21)7-12(11)22-13/h1-7H,(H,14,15)
InChIKeyAEHSCBLHNMWZRF-UHFFFAOYSA-N
XLogP3.86
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine
CID 56575673
6-methylsulfanyl-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 7489954
N-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]cyclopropanecarboxamide
CID 56575055
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
2-anilino-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 30860152
1-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)methanesulfonamide
CID 63665732
2-(4-fluoroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 57394068
N-(6-nitro-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 16955308
7-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878878
N,N-dimethyl-N'-(6-nitro-1,3-benzothiazol-2-yl)-1-phenylethane-1,2-diamine
CID 56575945
(2S)-2-[[2-methoxy-4-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 11577230
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919

Frequently Asked Questions

What is the IUPAC name of 6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine (CID 4233082) is 6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine is O=[N+]([O-])c1ccc(Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1.
What is the InChIKey of 6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine?
The InChIKey is AEHSCBLHNMWZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O4S/c18-16(19)9-3-1-8(2-4-9)14-13-15-11-6-5-10(17(20)21)7-12(11)22-13/h1-7H,(H,14,15).
What are the key properties of 6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine?
6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine has a molecular weight of 316.30 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 4233082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).