N-(5-bromo-1,3-thiazol-2-yl)-5-nitro-1H-pyrrole-2-carboxamide

C8H5BrN4O3S — CID 60785600

IUPACN-(5-bromo-1,3-thiazol-2-yl)-5-nitro-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1ncc(Br)s1)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C8H5BrN4O3S/c9-5-3-10-8(17-5)12-7(14)4-1-2-6(11-4)13(15)16/h1-3,11H,(H,10,12,14)
InChIKeyJRVFNNFXPPOCTR-UHFFFAOYSA-N
MW317.12 g/mol
LogP2.39
Rot. Bonds3

About N-(5-bromo-1,3-thiazol-2-yl)-5-nitro-1H-pyrrole-2-carboxamide

N-(5-bromo-1,3-thiazol-2-yl)-5-nitro-1H-pyrrole-2-carboxamide (PubChem CID 60785600) has the molecular formula C8H5BrN4O3S and a molecular weight of 317.12 g/mol. Its IUPAC name is N-(5-bromo-1,3-thiazol-2-yl)-5-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-1,3-thiazol-2-yl)-5-nitro-1H-pyrrole-2-carboxamide
PubChem CID60785600
Molecular FormulaC8H5BrN4O3S
Molecular Weight317.12 g/mol
Exact Mass315.93
IUPAC NameN-(5-bromo-1,3-thiazol-2-yl)-5-nitro-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1ncc(Br)s1)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C8H5BrN4O3S/c9-5-3-10-8(17-5)12-7(14)4-1-2-6(11-4)13(15)16/h1-3,11H,(H,10,12,14)
InChIKeyJRVFNNFXPPOCTR-UHFFFAOYSA-N
XLogP2.39
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.12
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(5-iodo-2-pyridinyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 65098976
N-(5-bromo-1,3-thiazol-2-yl)-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 60785288
N-(5-bromo-1,3-thiazol-2-yl)-1H-indole-2-carboxamide
CID 60784651
N-(5-bromo-1,3-thiazol-2-yl)-4-(ethylamino)-3-nitrobenzamide
CID 62180552
N-(5-bromo-1,3-thiazol-2-yl)pyrimidine-4-carboxamide
CID 130821730
N-(5-bromo-1,3-thiazol-2-yl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 60783546
N-(5-bromo-1,3-thiazol-2-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19578055
N-(2-bromo-4-methylphenyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 43246936
N-(5-bromo-1,3-thiazol-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297178
5-[(5-nitro-1H-pyrrole-2-carbonyl)amino]pyridine-3-carboxylic acid
CID 63153896
N-(5-bromo-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxamide
CID 60784493
6-bromo-N-(5-bromo-1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 66462491

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)-5-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)-5-nitro-1H-pyrrole-2-carboxamide (CID 60785600) is N-(5-bromo-1,3-thiazol-2-yl)-5-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(5-bromo-1,3-thiazol-2-yl)-5-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(5-bromo-1,3-thiazol-2-yl)-5-nitro-1H-pyrrole-2-carboxamide is O=C(Nc1ncc(Br)s1)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of N-(5-bromo-1,3-thiazol-2-yl)-5-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is JRVFNNFXPPOCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN4O3S/c9-5-3-10-8(17-5)12-7(14)4-1-2-6(11-4)13(15)16/h1-3,11H,(H,10,12,14).
What are the key properties of N-(5-bromo-1,3-thiazol-2-yl)-5-nitro-1H-pyrrole-2-carboxamide?
N-(5-bromo-1,3-thiazol-2-yl)-5-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 317.12 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-1,3-thiazol-2-yl)-5-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 60785600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).