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

C11H10N4O5S — CID 79397357

IUPAC3-methyl-5-[methyl-(5-nitro-1H-pyrrole-2-carbonyl)amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)c2ccc([N+](=O)[O-])[nH]2)c1C(=O)O
InChIInChI=1S/C11H10N4O5S/c1-5-8(11(17)18)10(21-13-5)14(2)9(16)6-3-4-7(12-6)15(19)20/h3-4,12H,1-2H3,(H,17,18)
InChIKeyBYTJHVAAEDPFKX-UHFFFAOYSA-N
MW310.29 g/mol
LogP1.66
Rot. Bonds4

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

3-methyl-5-[methyl-(5-nitro-1H-pyrrole-2-carbonyl)amino]-1,2-thiazole-4-carboxylic acid (PubChem CID 79397357) has the molecular formula C11H10N4O5S and a molecular weight of 310.29 g/mol. Its IUPAC name is 3-methyl-5-[methyl-(5-nitro-1H-pyrrole-2-carbonyl)amino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[methyl-(5-nitro-1H-pyrrole-2-carbonyl)amino]-1,2-thiazole-4-carboxylic acid
PubChem CID79397357
Molecular FormulaC11H10N4O5S
Molecular Weight310.29 g/mol
Exact Mass310.04
IUPAC Name3-methyl-5-[methyl-(5-nitro-1H-pyrrole-2-carbonyl)amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)c2ccc([N+](=O)[O-])[nH]2)c1C(=O)O
InChIInChI=1S/C11H10N4O5S/c1-5-8(11(17)18)10(21-13-5)14(2)9(16)6-3-4-7(12-6)15(19)20/h3-4,12H,1-2H3,(H,17,18)
InChIKeyBYTJHVAAEDPFKX-UHFFFAOYSA-N
XLogP1.66
TPSA129.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 51.66
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[methyl-(5-nitro-1H-pyrrole-2-carbonyl)amino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[methyl-(5-nitro-1H-pyrrole-2-carbonyl)amino]-1,2-thiazole-4-carboxylic acid (CID 79397357) is 3-methyl-5-[methyl-(5-nitro-1H-pyrrole-2-carbonyl)amino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[methyl-(5-nitro-1H-pyrrole-2-carbonyl)amino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[methyl-(5-nitro-1H-pyrrole-2-carbonyl)amino]-1,2-thiazole-4-carboxylic acid is Cc1nsc(N(C)C(=O)c2ccc([N+](=O)[O-])[nH]2)c1C(=O)O.
What is the InChIKey of 3-methyl-5-[methyl-(5-nitro-1H-pyrrole-2-carbonyl)amino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is BYTJHVAAEDPFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O5S/c1-5-8(11(17)18)10(21-13-5)14(2)9(16)6-3-4-7(12-6)15(19)20/h3-4,12H,1-2H3,(H,17,18).
What are the key properties of 3-methyl-5-[methyl-(5-nitro-1H-pyrrole-2-carbonyl)amino]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[methyl-(5-nitro-1H-pyrrole-2-carbonyl)amino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 310.29 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[methyl-(5-nitro-1H-pyrrole-2-carbonyl)amino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79397357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).