2-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid

C9H9N5O4S — CID 66381089

IUPAC2-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCn1cnc([N+](=O)[O-])c1NCc1nc(C(=O)O)cs1
InChIInChI=1S/C9H9N5O4S/c1-13-4-11-8(14(17)18)7(13)10-2-6-12-5(3-19-6)9(15)16/h3-4,10H,2H2,1H3,(H,15,16)
InChIKeyMEJCSSOHGQVDJL-UHFFFAOYSA-N
MW283.27 g/mol
LogP1.10
Rot. Bonds5

About 2-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66381089) has the molecular formula C9H9N5O4S and a molecular weight of 283.27 g/mol. Its IUPAC name is 2-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66381089
Molecular FormulaC9H9N5O4S
Molecular Weight283.27 g/mol
Exact Mass283.04
IUPAC Name2-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCn1cnc([N+](=O)[O-])c1NCc1nc(C(=O)O)cs1
InChIInChI=1S/C9H9N5O4S/c1-13-4-11-8(14(17)18)7(13)10-2-6-12-5(3-19-6)9(15)16/h3-4,10H,2H2,1H3,(H,15,16)
InChIKeyMEJCSSOHGQVDJL-UHFFFAOYSA-N
XLogP1.10
TPSA123.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 66381089) is 2-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid is Cn1cnc([N+](=O)[O-])c1NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MEJCSSOHGQVDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O4S/c1-13-4-11-8(14(17)18)7(13)10-2-6-12-5(3-19-6)9(15)16/h3-4,10H,2H2,1H3,(H,15,16).
What are the key properties of 2-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 283.27 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66381089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).