2-amino-N-(1,2-benzothiazol-5-yl)-5-nitrobenzamide

C14H10N4O3S — CID 99830885

IUPAC2-amino-N-(1,2-benzothiazol-5-yl)-5-nitrobenzamide
SMILESNc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2sncc2c1
InChIInChI=1S/C14H10N4O3S/c15-12-3-2-10(18(20)21)6-11(12)14(19)17-9-1-4-13-8(5-9)7-16-22-13/h1-7H,15H2,(H,17,19)
InChIKeyJXUAXZFGRXVNQE-UHFFFAOYSA-N
MW314.33 g/mol
LogP3.04
Rot. Bonds3

About 2-amino-N-(1,2-benzothiazol-5-yl)-5-nitrobenzamide

2-amino-N-(1,2-benzothiazol-5-yl)-5-nitrobenzamide (PubChem CID 99830885) has the molecular formula C14H10N4O3S and a molecular weight of 314.33 g/mol. Its IUPAC name is 2-amino-N-(1,2-benzothiazol-5-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-(1,2-benzothiazol-5-yl)-5-nitrobenzamide
PubChem CID99830885
Molecular FormulaC14H10N4O3S
Molecular Weight314.33 g/mol
Exact Mass314.05
IUPAC Name2-amino-N-(1,2-benzothiazol-5-yl)-5-nitrobenzamide
SMILESNc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2sncc2c1
InChIInChI=1S/C14H10N4O3S/c15-12-3-2-10(18(20)21)6-11(12)14(19)17-9-1-4-13-8(5-9)7-16-22-13/h1-7H,15H2,(H,17,19)
InChIKeyJXUAXZFGRXVNQE-UHFFFAOYSA-N
XLogP3.04
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(5-methyl-3-pyridinyl)-5-nitrobenzamide
CID 102977040
4-amino-N-(4-nitrophenyl)pyridine-3-carboxamide
CID 81236039
2-amino-N-(3-bromophenyl)-5-nitrobenzamide
CID 62156590
2-amino-N-(3,5-dichlorophenyl)-5-nitrobenzamide
CID 62152532
2-amino-5-nitro-N-(1,2-oxazol-3-yl)benzamide
CID 62902190
4-amino-N-(3-nitrophenyl)pyridine-3-carboxamide
CID 81235802
2-amino-5-fluoro-N-(4-nitrophenyl)benzamide
CID 43245709
2-amino-N-(5-bromo-2-pyridinyl)-5-nitrobenzamide
CID 62155081
(E)-N-(1,2-benzothiazol-5-yl)-2-methylbut-2-enamide
CID 129401437
N-(1,2-benzothiazol-5-yl)-4-methoxybenzamide
CID 99823346
N-(6-amino-3-pyridinyl)-2-fluoro-5-nitrobenzamide
CID 62901689
N-(4-aminophenyl)-2-methyl-5-nitrobenzamide
CID 63214788

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1,2-benzothiazol-5-yl)-5-nitrobenzamide?
The IUPAC name of 2-amino-N-(1,2-benzothiazol-5-yl)-5-nitrobenzamide (CID 99830885) is 2-amino-N-(1,2-benzothiazol-5-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-amino-N-(1,2-benzothiazol-5-yl)-5-nitrobenzamide?
The canonical SMILES for 2-amino-N-(1,2-benzothiazol-5-yl)-5-nitrobenzamide is Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2sncc2c1.
What is the InChIKey of 2-amino-N-(1,2-benzothiazol-5-yl)-5-nitrobenzamide?
The InChIKey is JXUAXZFGRXVNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O3S/c15-12-3-2-10(18(20)21)6-11(12)14(19)17-9-1-4-13-8(5-9)7-16-22-13/h1-7H,15H2,(H,17,19).
What are the key properties of 2-amino-N-(1,2-benzothiazol-5-yl)-5-nitrobenzamide?
2-amino-N-(1,2-benzothiazol-5-yl)-5-nitrobenzamide has a molecular weight of 314.33 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1,2-benzothiazol-5-yl)-5-nitrobenzamide is sourced from PubChem (CID 99830885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).