methyl 3-methyl-2-nitro-5-[2-(1,3-thiazol-4-yl)ethylamino]benzoate

C14H15N3O4S — CID 71917655

IUPACmethyl 3-methyl-2-nitro-5-[2-(1,3-thiazol-4-yl)ethylamino]benzoate
SMILESCOC(=O)c1cc(NCCc2cscn2)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O4S/c1-9-5-11(15-4-3-10-7-22-8-16-10)6-12(14(18)21-2)13(9)17(19)20/h5-8,15H,3-4H2,1-2H3
InChIKeyRVIIQAPFVSGKNM-UHFFFAOYSA-N
MW321.36 g/mol
LogP2.80
Rot. Bonds6

About methyl 3-methyl-2-nitro-5-[2-(1,3-thiazol-4-yl)ethylamino]benzoate

methyl 3-methyl-2-nitro-5-[2-(1,3-thiazol-4-yl)ethylamino]benzoate (PubChem CID 71917655) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is methyl 3-methyl-2-nitro-5-[2-(1,3-thiazol-4-yl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-nitro-5-[2-(1,3-thiazol-4-yl)ethylamino]benzoate
PubChem CID71917655
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Namemethyl 3-methyl-2-nitro-5-[2-(1,3-thiazol-4-yl)ethylamino]benzoate
SMILESCOC(=O)c1cc(NCCc2cscn2)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O4S/c1-9-5-11(15-4-3-10-7-22-8-16-10)6-12(14(18)21-2)13(9)17(19)20/h5-8,15H,3-4H2,1-2H3
InChIKeyRVIIQAPFVSGKNM-UHFFFAOYSA-N
XLogP2.80
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
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-methyl-2-nitro-5-[2-(1,3-thiazol-4-yl)ethylamino]benzoate?
The IUPAC name of methyl 3-methyl-2-nitro-5-[2-(1,3-thiazol-4-yl)ethylamino]benzoate (CID 71917655) is methyl 3-methyl-2-nitro-5-[2-(1,3-thiazol-4-yl)ethylamino]benzoate.
What is the SMILES notation for methyl 3-methyl-2-nitro-5-[2-(1,3-thiazol-4-yl)ethylamino]benzoate?
The canonical SMILES for methyl 3-methyl-2-nitro-5-[2-(1,3-thiazol-4-yl)ethylamino]benzoate is COC(=O)c1cc(NCCc2cscn2)cc(C)c1[N+](=O)[O-].
What is the InChIKey of methyl 3-methyl-2-nitro-5-[2-(1,3-thiazol-4-yl)ethylamino]benzoate?
The InChIKey is RVIIQAPFVSGKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-9-5-11(15-4-3-10-7-22-8-16-10)6-12(14(18)21-2)13(9)17(19)20/h5-8,15H,3-4H2,1-2H3.
What are the key properties of methyl 3-methyl-2-nitro-5-[2-(1,3-thiazol-4-yl)ethylamino]benzoate?
methyl 3-methyl-2-nitro-5-[2-(1,3-thiazol-4-yl)ethylamino]benzoate has a molecular weight of 321.36 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-nitro-5-[2-(1,3-thiazol-4-yl)ethylamino]benzoate is sourced from PubChem (CID 71917655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).