N-methyl-2-(2-nitrophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

C14H15N3O2S — CID 62079703

IUPACN-methyl-2-(2-nitrophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCNC1CCCc2nc(-c3ccccc3[N+](=O)[O-])sc21
InChIInChI=1S/C14H15N3O2S/c1-15-10-6-4-7-11-13(10)20-14(16-11)9-5-2-3-8-12(9)17(18)19/h2-3,5,8,10,15H,4,6-7H2,1H3
InChIKeyKZLBLGYEBQKTPF-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.32
Rot. Bonds3

About N-methyl-2-(2-nitrophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

N-methyl-2-(2-nitrophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 62079703) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is N-methyl-2-(2-nitrophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound NameN-methyl-2-(2-nitrophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID62079703
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC NameN-methyl-2-(2-nitrophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCNC1CCCc2nc(-c3ccccc3[N+](=O)[O-])sc21
InChIInChI=1S/C14H15N3O2S/c1-15-10-6-4-7-11-13(10)20-14(16-11)9-5-2-3-8-12(9)17(18)19/h2-3,5,8,10,15H,4,6-7H2,1H3
InChIKeyKZLBLGYEBQKTPF-UHFFFAOYSA-N
XLogP3.32
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-methyl-2-(2-nitrophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of N-methyl-2-(2-nitrophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 62079703) is N-methyl-2-(2-nitrophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for N-methyl-2-(2-nitrophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for N-methyl-2-(2-nitrophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is CNC1CCCc2nc(-c3ccccc3[N+](=O)[O-])sc21.
What is the InChIKey of N-methyl-2-(2-nitrophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is KZLBLGYEBQKTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-15-10-6-4-7-11-13(10)20-14(16-11)9-5-2-3-8-12(9)17(18)19/h2-3,5,8,10,15H,4,6-7H2,1H3.
What are the key properties of N-methyl-2-(2-nitrophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
N-methyl-2-(2-nitrophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 289.36 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(2-nitrophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 62079703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).