3-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]butanoic acid

C12H13N3O4S — CID 64701754

IUPAC3-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]butanoic acid
SMILESCC(C)(CC(=O)O)Nc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4S/c1-12(2,5-9(16)17)14-7-3-4-8-10(13-6-20-8)11(7)15(18)19/h3-4,6,14H,5H2,1-2H3,(H,16,17)
InChIKeyCRMKGVPISFJHGY-UHFFFAOYSA-N
MW295.32 g/mol
LogP2.87
Rot. Bonds5

About 3-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]butanoic acid

3-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]butanoic acid (PubChem CID 64701754) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 3-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]butanoic acid
PubChem CID64701754
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name3-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]butanoic acid
SMILESCC(C)(CC(=O)O)Nc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4S/c1-12(2,5-9(16)17)14-7-3-4-8-10(13-6-20-8)11(7)15(18)19/h3-4,6,14H,5H2,1-2H3,(H,16,17)
InChIKeyCRMKGVPISFJHGY-UHFFFAOYSA-N
XLogP2.87
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 52.87
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-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]butanoic acid?
The IUPAC name of 3-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]butanoic acid (CID 64701754) is 3-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]butanoic acid?
The canonical SMILES for 3-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]butanoic acid is CC(C)(CC(=O)O)Nc1ccc2scnc2c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]butanoic acid?
The InChIKey is CRMKGVPISFJHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-12(2,5-9(16)17)14-7-3-4-8-10(13-6-20-8)11(7)15(18)19/h3-4,6,14H,5H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]butanoic acid?
3-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]butanoic acid has a molecular weight of 295.32 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]butanoic acid is sourced from PubChem (CID 64701754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).