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

C15H15N3O5S — CID 120689835

IUPAC4-methyl-2-[1-[(3-methyl-5-nitrobenzoyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1cc(C(=O)NC(C)c2nc(C)c(C(=O)O)s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H15N3O5S/c1-7-4-10(6-11(5-7)18(22)23)13(19)16-9(3)14-17-8(2)12(24-14)15(20)21/h4-6,9H,1-3H3,(H,16,19)(H,20,21)
InChIKeyJOEVGIGQNDZBFF-UHFFFAOYSA-N
MW349.37 g/mol
LogP2.86
Rot. Bonds5

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

4-methyl-2-[1-[(3-methyl-5-nitrobenzoyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 120689835) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is 4-methyl-2-[1-[(3-methyl-5-nitrobenzoyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[1-[(3-methyl-5-nitrobenzoyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid
PubChem CID120689835
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC Name4-methyl-2-[1-[(3-methyl-5-nitrobenzoyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1cc(C(=O)NC(C)c2nc(C)c(C(=O)O)s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H15N3O5S/c1-7-4-10(6-11(5-7)18(22)23)13(19)16-9(3)14-17-8(2)12(24-14)15(20)21/h4-6,9H,1-3H3,(H,16,19)(H,20,21)
InChIKeyJOEVGIGQNDZBFF-UHFFFAOYSA-N
XLogP2.86
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.86
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-[1-(1H-indole-5-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 86784879
N-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide
CID 113396279
2-[1-[[4-(dimethylcarbamoyl)benzoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 120537583
4-methyl-2-[1-[(2-methylbenzoyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 75518239
3-[1-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-nitrobenzoic acid
CID 119185008
N-(1-cyanopropan-2-yl)-3-methyl-5-nitrobenzamide
CID 112688314
4-methyl-2-[1-[(3-methylpyridine-2-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 120537651
2-[1-[(1,2-dimethylpyrrole-3-carbonyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 138057892
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide
CID 7034969
3-methyl-5-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]benzamide
CID 122142531
N-(1-cyclopropylethyl)-3,5-dinitrobenzamide
CID 47113794
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-[(3-methyl-5-nitrobenzoyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[1-[(3-methyl-5-nitrobenzoyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid (CID 120689835) is 4-methyl-2-[1-[(3-methyl-5-nitrobenzoyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[1-[(3-methyl-5-nitrobenzoyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[1-[(3-methyl-5-nitrobenzoyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid is Cc1cc(C(=O)NC(C)c2nc(C)c(C(=O)O)s2)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-2-[1-[(3-methyl-5-nitrobenzoyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is JOEVGIGQNDZBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5S/c1-7-4-10(6-11(5-7)18(22)23)13(19)16-9(3)14-17-8(2)12(24-14)15(20)21/h4-6,9H,1-3H3,(H,16,19)(H,20,21).
What are the key properties of 4-methyl-2-[1-[(3-methyl-5-nitrobenzoyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[1-[(3-methyl-5-nitrobenzoyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 349.37 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-[(3-methyl-5-nitrobenzoyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 120689835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).