N-(6-nitro-1,3-benzothiazol-2-yl)-2-(pyridin-2-ylamino)-1,3-thiazole-4-carboxamide

C16H10N6O3S2 — CID 90509854

IUPACN-(6-nitro-1,3-benzothiazol-2-yl)-2-(pyridin-2-ylamino)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1csc(Nc2ccccn2)n1
InChIInChI=1S/C16H10N6O3S2/c23-14(11-8-26-15(19-11)20-13-3-1-2-6-17-13)21-16-18-10-5-4-9(22(24)25)7-12(10)27-16/h1-8H,(H,17,19,20)(H,18,21,23)
InChIKeyAJSWYGRAADBWPD-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.05
Rot. Bonds5

About N-(6-nitro-1,3-benzothiazol-2-yl)-2-(pyridin-2-ylamino)-1,3-thiazole-4-carboxamide

N-(6-nitro-1,3-benzothiazol-2-yl)-2-(pyridin-2-ylamino)-1,3-thiazole-4-carboxamide (PubChem CID 90509854) has the molecular formula C16H10N6O3S2 and a molecular weight of 398.43 g/mol. Its IUPAC name is N-(6-nitro-1,3-benzothiazol-2-yl)-2-(pyridin-2-ylamino)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(6-nitro-1,3-benzothiazol-2-yl)-2-(pyridin-2-ylamino)-1,3-thiazole-4-carboxamide
PubChem CID90509854
Molecular FormulaC16H10N6O3S2
Molecular Weight398.43 g/mol
Exact Mass398.03
IUPAC NameN-(6-nitro-1,3-benzothiazol-2-yl)-2-(pyridin-2-ylamino)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1csc(Nc2ccccn2)n1
InChIInChI=1S/C16H10N6O3S2/c23-14(11-8-26-15(19-11)20-13-3-1-2-6-17-13)21-16-18-10-5-4-9(22(24)25)7-12(10)27-16/h1-8H,(H,17,19,20)(H,18,21,23)
InChIKeyAJSWYGRAADBWPD-UHFFFAOYSA-N
XLogP4.05
TPSA122.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-anilino-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 30860152
N-(6-nitro-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 16955308
2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7329698
N-phenyl-2-(pyridin-2-ylamino)-1,3-thiazole-4-carboxamide
CID 90509789
2-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 57171395
N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 693354
3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 1308942
N-(6-nitro-1,3-benzothiazol-2-yl)-2-pyrimidin-2-yloxyacetamide
CID 121086709
2-(4-fluoroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 57394068
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 694783
5-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 19629690

Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)-2-(pyridin-2-ylamino)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)-2-(pyridin-2-ylamino)-1,3-thiazole-4-carboxamide (CID 90509854) is N-(6-nitro-1,3-benzothiazol-2-yl)-2-(pyridin-2-ylamino)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(6-nitro-1,3-benzothiazol-2-yl)-2-(pyridin-2-ylamino)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(6-nitro-1,3-benzothiazol-2-yl)-2-(pyridin-2-ylamino)-1,3-thiazole-4-carboxamide is O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1csc(Nc2ccccn2)n1.
What is the InChIKey of N-(6-nitro-1,3-benzothiazol-2-yl)-2-(pyridin-2-ylamino)-1,3-thiazole-4-carboxamide?
The InChIKey is AJSWYGRAADBWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N6O3S2/c23-14(11-8-26-15(19-11)20-13-3-1-2-6-17-13)21-16-18-10-5-4-9(22(24)25)7-12(10)27-16/h1-8H,(H,17,19,20)(H,18,21,23).
What are the key properties of N-(6-nitro-1,3-benzothiazol-2-yl)-2-(pyridin-2-ylamino)-1,3-thiazole-4-carboxamide?
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(pyridin-2-ylamino)-1,3-thiazole-4-carboxamide has a molecular weight of 398.43 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitro-1,3-benzothiazol-2-yl)-2-(pyridin-2-ylamino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90509854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).