4-[methyl-[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid

C15H15N3O5S — CID 119173091

IUPAC4-[methyl-[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C15H15N3O5S/c1-17(7-3-6-13(19)20)15(21)12-9-24-14(16-12)10-4-2-5-11(8-10)18(22)23/h2,4-5,8-9H,3,6-7H2,1H3,(H,19,20)
InChIKeyAYJSENLPOAHMQY-UHFFFAOYSA-N
MW349.37 g/mol
LogP2.66
Rot. Bonds7

About 4-[methyl-[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid

4-[methyl-[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid (PubChem CID 119173091) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is 4-[methyl-[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
PubChem CID119173091
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC Name4-[methyl-[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C15H15N3O5S/c1-17(7-3-6-13(19)20)15(21)12-9-24-14(16-12)10-4-2-5-11(8-10)18(22)23/h2,4-5,8-9H,3,6-7H2,1H3,(H,19,20)
InChIKeyAYJSENLPOAHMQY-UHFFFAOYSA-N
XLogP2.66
TPSA113.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
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

3-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 119362647
N-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119509488
N-(3-hydroxybutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 111433598
N-(3-aminobutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119499639
2-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119199433
(2R)-3-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119369388
4-[methyl-[(3-nitrophenyl)methylcarbamoyl]amino]butanoic acid
CID 62503684
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]-methylamino]propanoic acid
CID 119362392
4-[(2-benzyl-1,3-thiazole-4-carbonyl)-methylamino]butanoic acid
CID 119173292
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]propanoic acid
CID 119207587
(3-methylpiperazin-1-yl)-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 119580818

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid (CID 119173091) is 4-[methyl-[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid is CN(CCCC(=O)O)C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-[methyl-[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid?
The InChIKey is AYJSENLPOAHMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5S/c1-17(7-3-6-13(19)20)15(21)12-9-24-14(16-12)10-4-2-5-11(8-10)18(22)23/h2,4-5,8-9H,3,6-7H2,1H3,(H,19,20).
What are the key properties of 4-[methyl-[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid?
4-[methyl-[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid has a molecular weight of 349.37 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119173091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).