2-amino-N-(4-nitrophenyl)-1,3-benzothiazole-6-carboxamide

C14H10N4O3S — CID 110451284

IUPAC2-amino-N-(4-nitrophenyl)-1,3-benzothiazole-6-carboxamide
SMILESNc1nc2ccc(C(=O)Nc3ccc([N+](=O)[O-])cc3)cc2s1
InChIInChI=1S/C14H10N4O3S/c15-14-17-11-6-1-8(7-12(11)22-14)13(19)16-9-2-4-10(5-3-9)18(20)21/h1-7H,(H2,15,17)(H,16,19)
InChIKeyNMXQMLXGGHMRTJ-UHFFFAOYSA-N
MW314.33 g/mol
LogP3.04
Rot. Bonds3

About 2-amino-N-(4-nitrophenyl)-1,3-benzothiazole-6-carboxamide

2-amino-N-(4-nitrophenyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 110451284) has the molecular formula C14H10N4O3S and a molecular weight of 314.33 g/mol. Its IUPAC name is 2-amino-N-(4-nitrophenyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-(4-nitrophenyl)-1,3-benzothiazole-6-carboxamide
PubChem CID110451284
Molecular FormulaC14H10N4O3S
Molecular Weight314.33 g/mol
Exact Mass314.05
IUPAC Name2-amino-N-(4-nitrophenyl)-1,3-benzothiazole-6-carboxamide
SMILESNc1nc2ccc(C(=O)Nc3ccc([N+](=O)[O-])cc3)cc2s1
InChIInChI=1S/C14H10N4O3S/c15-14-17-11-6-1-8(7-12(11)22-14)13(19)16-9-2-4-10(5-3-9)18(20)21/h1-7H,(H2,15,17)(H,16,19)
InChIKeyNMXQMLXGGHMRTJ-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(4-fluorophenyl)-1,3-benzothiazole-6-carboxamide
CID 60636089
2-amino-N-(4-sulfamoylphenyl)-1,3-benzothiazole-6-carboxamide
CID 110451808
2-amino-N-(3,4-dichlorophenyl)-1,3-benzothiazole-6-carboxamide
CID 60635776
2-amino-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-benzothiazole-6-carboxamide
CID 110451687
2-amino-N-(3,4-dimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 60636051
N-(2-amino-1,3-benzothiazol-6-yl)benzamide
CID 823541
2-amino-N-(3,4-dimethoxyphenyl)-1,3-benzothiazole-6-carboxamide
CID 141297595
2-amino-N-carbamoyl-1,3-benzothiazole-6-carboxamide
CID 79195134
N-(2-amino-1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 19894896
CID 166555407
CID 166555407
4-nitro-N-[2-(2-oxopropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 2294503
N-(2-amino-1,3-benzothiazol-6-yl)-4-tert-butylbenzamide
CID 50882062

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(4-nitrophenyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-amino-N-(4-nitrophenyl)-1,3-benzothiazole-6-carboxamide (CID 110451284) is 2-amino-N-(4-nitrophenyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-amino-N-(4-nitrophenyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-amino-N-(4-nitrophenyl)-1,3-benzothiazole-6-carboxamide is Nc1nc2ccc(C(=O)Nc3ccc([N+](=O)[O-])cc3)cc2s1.
What is the InChIKey of 2-amino-N-(4-nitrophenyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is NMXQMLXGGHMRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O3S/c15-14-17-11-6-1-8(7-12(11)22-14)13(19)16-9-2-4-10(5-3-9)18(20)21/h1-7H,(H2,15,17)(H,16,19).
What are the key properties of 2-amino-N-(4-nitrophenyl)-1,3-benzothiazole-6-carboxamide?
2-amino-N-(4-nitrophenyl)-1,3-benzothiazole-6-carboxamide 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-(4-nitrophenyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 110451284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).