2-[1-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid

C11H10N4O5S — CID 66379229

IUPAC2-[1-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)c1ccc([N+](=O)[O-])[nH]1)c1nc(C(=O)O)cs1
InChIInChI=1S/C11H10N4O5S/c1-5(10-14-7(4-21-10)11(17)18)12-9(16)6-2-3-8(13-6)15(19)20/h2-5,13H,1H3,(H,12,16)(H,17,18)
InChIKeyLYRBZBHXALTDGZ-UHFFFAOYSA-N
MW310.29 g/mol
LogP1.57
Rot. Bonds5

About 2-[1-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66379229) has the molecular formula C11H10N4O5S and a molecular weight of 310.29 g/mol. Its IUPAC name is 2-[1-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66379229
Molecular FormulaC11H10N4O5S
Molecular Weight310.29 g/mol
Exact Mass310.04
IUPAC Name2-[1-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)c1ccc([N+](=O)[O-])[nH]1)c1nc(C(=O)O)cs1
InChIInChI=1S/C11H10N4O5S/c1-5(10-14-7(4-21-10)11(17)18)12-9(16)6-2-3-8(13-6)15(19)20/h2-5,13H,1H3,(H,12,16)(H,17,18)
InChIKeyLYRBZBHXALTDGZ-UHFFFAOYSA-N
XLogP1.57
TPSA138.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 51.57
H-Bond Donors ≤ 53
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-[1-(1H-pyrrole-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374402
2-[2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373287
2-[1-[(6-oxo-1H-pyridazine-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380210
2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid;hydrochloride
CID 16720895
2-[1-[(2-methylpyridine-4-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 106752684
2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 115283862
N-[(2R)-1-aminopropan-2-yl]-5-nitro-1H-pyrrole-2-carboxamide
CID 104873145
2-[1-(thiadiazole-5-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66378842
2-[1-(methylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 105442108
2-[1-[(5-bromopyridine-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380991
2-[1-[[4-(aminomethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379052
2-[1-[(6-oxo-1H-pyrazine-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374400

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66379229) is 2-[1-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)c1ccc([N+](=O)[O-])[nH]1)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LYRBZBHXALTDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O5S/c1-5(10-14-7(4-21-10)11(17)18)12-9(16)6-2-3-8(13-6)15(19)20/h2-5,13H,1H3,(H,12,16)(H,17,18).
What are the key properties of 2-[1-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 310.29 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66379229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).