N-methyl-6-nitro-1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine

C14H11N3O4S — CID 569720

IUPACN-methyl-6-nitro-1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine
SMILESCN(C1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21)c1ccccc1
InChIInChI=1S/C14H11N3O4S/c1-16(10-5-3-2-4-6-10)14-12-8-7-11(17(18)19)9-13(12)22(20,21)15-14/h2-9H,1H3
InChIKeyQYWGORWUVQKFNP-UHFFFAOYSA-N
MW317.33 g/mol
LogP2.18
Rot. Bonds2

About N-methyl-6-nitro-1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine

N-methyl-6-nitro-1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine (PubChem CID 569720) has the molecular formula C14H11N3O4S and a molecular weight of 317.33 g/mol. Its IUPAC name is N-methyl-6-nitro-1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-methyl-6-nitro-1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine
PubChem CID569720
Molecular FormulaC14H11N3O4S
Molecular Weight317.33 g/mol
Exact Mass317.05
IUPAC NameN-methyl-6-nitro-1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine
SMILESCN(C1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21)c1ccccc1
InChIInChI=1S/C14H11N3O4S/c1-16(10-5-3-2-4-6-10)14-12-8-7-11(17(18)19)9-13(12)22(20,21)15-14/h2-9H,1H3
InChIKeyQYWGORWUVQKFNP-UHFFFAOYSA-N
XLogP2.18
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 52.18
H-Bond Donors ≤ 50
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-6-nitro-1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine?
The IUPAC name of N-methyl-6-nitro-1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine (CID 569720) is N-methyl-6-nitro-1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-methyl-6-nitro-1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine?
The canonical SMILES for N-methyl-6-nitro-1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine is CN(C1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21)c1ccccc1.
What is the InChIKey of N-methyl-6-nitro-1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine?
The InChIKey is QYWGORWUVQKFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S/c1-16(10-5-3-2-4-6-10)14-12-8-7-11(17(18)19)9-13(12)22(20,21)15-14/h2-9H,1H3.
What are the key properties of N-methyl-6-nitro-1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine?
N-methyl-6-nitro-1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine has a molecular weight of 317.33 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-nitro-1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine is sourced from PubChem (CID 569720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).