2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

C12H9N3O5S — CID 66379283

IUPAC2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCc1nc(C(=O)O)cs1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H9N3O5S/c16-11(7-2-1-3-8(4-7)15(19)20)13-5-10-14-9(6-21-10)12(17)18/h1-4,6H,5H2,(H,13,16)(H,17,18)
InChIKeyIPRPMHGPBWZUJD-UHFFFAOYSA-N
MW307.29 g/mol
LogP1.68
Rot. Bonds5

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

2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66379283) has the molecular formula C12H9N3O5S and a molecular weight of 307.29 g/mol. Its IUPAC name is 2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66379283
Molecular FormulaC12H9N3O5S
Molecular Weight307.29 g/mol
Exact Mass307.03
IUPAC Name2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCc1nc(C(=O)O)cs1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H9N3O5S/c16-11(7-2-1-3-8(4-7)15(19)20)13-5-10-14-9(6-21-10)12(17)18/h1-4,6H,5H2,(H,13,16)(H,17,18)
InChIKeyIPRPMHGPBWZUJD-UHFFFAOYSA-N
XLogP1.68
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 51.68
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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Related Compounds

2-[[(3-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380639
3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 110463662
2-[[(3-cyanobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380263
2-[(naphthalene-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 166178694
3-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide
CID 17163934
N-benzyl-3-nitro(11C)benzamide
CID 71606846
2-(benzamidomethyl)-1,3-thiazole-4-carboxylate
CID 7140214
2-[(1,3-benzothiazole-6-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379878
2-[2-[(3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375392
3-nitro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]benzamide
CID 54774047
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
2-[2-(2-methyl-5-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373769

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 66379283) is 2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is O=C(NCc1nc(C(=O)O)cs1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is IPRPMHGPBWZUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O5S/c16-11(7-2-1-3-8(4-7)15(19)20)13-5-10-14-9(6-21-10)12(17)18/h1-4,6H,5H2,(H,13,16)(H,17,18).
What are the key properties of 2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 307.29 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66379283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).