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

C19H13N5O3S — CID 177330820

IUPACN-[2-amino-4-(3-nitrophenyl)-3-pyridinyl]-1,3-benzothiazole-6-carboxamide
SMILESNc1nccc(-c2cccc([N+](=O)[O-])c2)c1NC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C19H13N5O3S/c20-18-17(23-19(25)12-4-5-15-16(9-12)28-10-22-15)14(6-7-21-18)11-2-1-3-13(8-11)24(26)27/h1-10H,(H2,20,21)(H,23,25)
InChIKeyULLBWOVTJAWKQM-UHFFFAOYSA-N
MW391.41 g/mol
LogP4.10
Rot. Bonds4

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

N-[2-amino-4-(3-nitrophenyl)-3-pyridinyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 177330820) has the molecular formula C19H13N5O3S and a molecular weight of 391.41 g/mol. Its IUPAC name is N-[2-amino-4-(3-nitrophenyl)-3-pyridinyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-amino-4-(3-nitrophenyl)-3-pyridinyl]-1,3-benzothiazole-6-carboxamide
PubChem CID177330820
Molecular FormulaC19H13N5O3S
Molecular Weight391.41 g/mol
Exact Mass391.07
IUPAC NameN-[2-amino-4-(3-nitrophenyl)-3-pyridinyl]-1,3-benzothiazole-6-carboxamide
SMILESNc1nccc(-c2cccc([N+](=O)[O-])c2)c1NC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C19H13N5O3S/c20-18-17(23-19(25)12-4-5-15-16(9-12)28-10-22-15)14(6-7-21-18)11-2-1-3-13(8-11)24(26)27/h1-10H,(H2,20,21)(H,23,25)
InChIKeyULLBWOVTJAWKQM-UHFFFAOYSA-N
XLogP4.10
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 54.10
H-Bond Donors ≤ 52
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-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 16546690
N-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-nitrobenzamide
CID 135491145
N'-(2,4-dinitrophenyl)-1,3-benzothiazole-6-carbohydrazide
CID 167771264
bis[2-(3-nitrophenyl)-4-pyridinyl]methanone
CID 141011336
3-nitro-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 4158043
4-amino-N-(1,3-benzothiazol-6-yl)-3-hydroxybenzamide
CID 107802439
N-(2,6-dichlorophenyl)-3-nitrobenzamide
CID 784701
N-[4-(hydroxymethyl)-2-pyridinyl]-3-nitrobenzamide
CID 82343569
5-(3-nitrophenyl)-4-pyridin-2-ylpyrimidin-2-amine
CID 91398479
N-[4-(3-nitrophenyl)pyrimidin-2-yl]thiophene-2-carboxamide
CID 23134753
N-[3-(3-nitrophenyl)phenyl]pyridine-4-carboxamide
CID 110444896
3-bromo-N-(4-nitro-2-pyridinyl)benzamide
CID 3011463

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-4-(3-nitrophenyl)-3-pyridinyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[2-amino-4-(3-nitrophenyl)-3-pyridinyl]-1,3-benzothiazole-6-carboxamide (CID 177330820) is N-[2-amino-4-(3-nitrophenyl)-3-pyridinyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[2-amino-4-(3-nitrophenyl)-3-pyridinyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[2-amino-4-(3-nitrophenyl)-3-pyridinyl]-1,3-benzothiazole-6-carboxamide is Nc1nccc(-c2cccc([N+](=O)[O-])c2)c1NC(=O)c1ccc2ncsc2c1.
What is the InChIKey of N-[2-amino-4-(3-nitrophenyl)-3-pyridinyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is ULLBWOVTJAWKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O3S/c20-18-17(23-19(25)12-4-5-15-16(9-12)28-10-22-15)14(6-7-21-18)11-2-1-3-13(8-11)24(26)27/h1-10H,(H2,20,21)(H,23,25).
What are the key properties of N-[2-amino-4-(3-nitrophenyl)-3-pyridinyl]-1,3-benzothiazole-6-carboxamide?
N-[2-amino-4-(3-nitrophenyl)-3-pyridinyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 391.41 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-4-(3-nitrophenyl)-3-pyridinyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 177330820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).