methyl 3-[ethyl-(4-nitro-1,3-benzothiazol-5-yl)amino]propanoate

C13H15N3O4S — CID 62007220

IUPACmethyl 3-[ethyl-(4-nitro-1,3-benzothiazol-5-yl)amino]propanoate
SMILESCCN(CCC(=O)OC)c1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4S/c1-3-15(7-6-11(17)20-2)9-4-5-10-12(14-8-21-10)13(9)16(18)19/h4-5,8H,3,6-7H2,1-2H3
InChIKeyXSZBVJCVSBPSTL-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.59
Rot. Bonds6

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

methyl 3-[ethyl-(4-nitro-1,3-benzothiazol-5-yl)amino]propanoate (PubChem CID 62007220) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is methyl 3-[ethyl-(4-nitro-1,3-benzothiazol-5-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[ethyl-(4-nitro-1,3-benzothiazol-5-yl)amino]propanoate
PubChem CID62007220
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Namemethyl 3-[ethyl-(4-nitro-1,3-benzothiazol-5-yl)amino]propanoate
SMILESCCN(CCC(=O)OC)c1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4S/c1-3-15(7-6-11(17)20-2)9-4-5-10-12(14-8-21-10)13(9)16(18)19/h4-5,8H,3,6-7H2,1-2H3
InChIKeyXSZBVJCVSBPSTL-UHFFFAOYSA-N
XLogP2.59
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl 3-[ethyl-(4-nitro-1,3-benzothiazol-5-yl)amino]propanoate?
The IUPAC name of methyl 3-[ethyl-(4-nitro-1,3-benzothiazol-5-yl)amino]propanoate (CID 62007220) is methyl 3-[ethyl-(4-nitro-1,3-benzothiazol-5-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[ethyl-(4-nitro-1,3-benzothiazol-5-yl)amino]propanoate?
The canonical SMILES for methyl 3-[ethyl-(4-nitro-1,3-benzothiazol-5-yl)amino]propanoate is CCN(CCC(=O)OC)c1ccc2scnc2c1[N+](=O)[O-].
What is the InChIKey of methyl 3-[ethyl-(4-nitro-1,3-benzothiazol-5-yl)amino]propanoate?
The InChIKey is XSZBVJCVSBPSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-3-15(7-6-11(17)20-2)9-4-5-10-12(14-8-21-10)13(9)16(18)19/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of methyl 3-[ethyl-(4-nitro-1,3-benzothiazol-5-yl)amino]propanoate?
methyl 3-[ethyl-(4-nitro-1,3-benzothiazol-5-yl)amino]propanoate has a molecular weight of 309.35 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[ethyl-(4-nitro-1,3-benzothiazol-5-yl)amino]propanoate is sourced from PubChem (CID 62007220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).