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

C11H10N4O5S — CID 66373287

IUPAC2-[2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CCNC(=O)c2ccc([N+](=O)[O-])[nH]2)n1
InChIInChI=1S/C11H10N4O5S/c16-10(6-1-2-8(13-6)15(19)20)12-4-3-9-14-7(5-21-9)11(17)18/h1-2,5,13H,3-4H2,(H,12,16)(H,17,18)
InChIKeyTYLFHKFKFXEQFW-UHFFFAOYSA-N
MW310.29 g/mol
LogP1.05
Rot. Bonds6

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

2-[2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66373287) has the molecular formula C11H10N4O5S and a molecular weight of 310.29 g/mol. Its IUPAC name is 2-[2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66373287
Molecular FormulaC11H10N4O5S
Molecular Weight310.29 g/mol
Exact Mass310.04
IUPAC Name2-[2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CCNC(=O)c2ccc([N+](=O)[O-])[nH]2)n1
InChIInChI=1S/C11H10N4O5S/c16-10(6-1-2-8(13-6)15(19)20)12-4-3-9-14-7(5-21-9)11(17)18/h1-2,5,13H,3-4H2,(H,12,16)(H,17,18)
InChIKeyTYLFHKFKFXEQFW-UHFFFAOYSA-N
XLogP1.05
TPSA138.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 51.05
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-[2-(1H-pyrrole-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374654
2-[1-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379229
N-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 62658586
2-[2-[(4-chlorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373281
N-(3-amino-3-phenylpropyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 80506891
2-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375396
2-[2-[(2-fluoro-6-hydroxybenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 107013694
2-[2-(pyridine-3-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373470
2-[2-[(2-amino-5-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374408
2-[2-[(3-hydroxy-4-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374641
2-[2-[(3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375392
2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379283

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66373287) is 2-[2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CCNC(=O)c2ccc([N+](=O)[O-])[nH]2)n1.
What is the InChIKey of 2-[2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is TYLFHKFKFXEQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O5S/c16-10(6-1-2-8(13-6)15(19)20)12-4-3-9-14-7(5-21-9)11(17)18/h1-2,5,13H,3-4H2,(H,12,16)(H,17,18).
What are the key properties of 2-[2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(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 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66373287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).