N-methyl-1,1-dioxo-N-(pyridin-2-ylmethylideneamino)-1,2-benzothiazol-3-amine

C14H12N4O2S — CID 5237949

IUPACN-methyl-1,1-dioxo-N-(pyridin-2-ylmethylideneamino)-1,2-benzothiazol-3-amine
SMILESCN(N=Cc1ccccn1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H12N4O2S/c1-18(16-10-11-6-4-5-9-15-11)14-12-7-2-3-8-13(12)21(19,20)17-14/h2-10H,1H3
InChIKeyKKQROYUBAKNCOR-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.50
Rot. Bonds2

About N-methyl-1,1-dioxo-N-(pyridin-2-ylmethylideneamino)-1,2-benzothiazol-3-amine

N-methyl-1,1-dioxo-N-(pyridin-2-ylmethylideneamino)-1,2-benzothiazol-3-amine (PubChem CID 5237949) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is N-methyl-1,1-dioxo-N-(pyridin-2-ylmethylideneamino)-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-methyl-1,1-dioxo-N-(pyridin-2-ylmethylideneamino)-1,2-benzothiazol-3-amine
PubChem CID5237949
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC NameN-methyl-1,1-dioxo-N-(pyridin-2-ylmethylideneamino)-1,2-benzothiazol-3-amine
SMILESCN(N=Cc1ccccn1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H12N4O2S/c1-18(16-10-11-6-4-5-9-15-11)14-12-7-2-3-8-13(12)21(19,20)17-14/h2-10H,1H3
InChIKeyKKQROYUBAKNCOR-UHFFFAOYSA-N
XLogP1.50
TPSA74.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-1,1-dioxo-N-(pyridin-2-ylmethylideneamino)-1,2-benzothiazol-3-amine?
The IUPAC name of N-methyl-1,1-dioxo-N-(pyridin-2-ylmethylideneamino)-1,2-benzothiazol-3-amine (CID 5237949) is N-methyl-1,1-dioxo-N-(pyridin-2-ylmethylideneamino)-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-methyl-1,1-dioxo-N-(pyridin-2-ylmethylideneamino)-1,2-benzothiazol-3-amine?
The canonical SMILES for N-methyl-1,1-dioxo-N-(pyridin-2-ylmethylideneamino)-1,2-benzothiazol-3-amine is CN(N=Cc1ccccn1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-methyl-1,1-dioxo-N-(pyridin-2-ylmethylideneamino)-1,2-benzothiazol-3-amine?
The InChIKey is KKQROYUBAKNCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-18(16-10-11-6-4-5-9-15-11)14-12-7-2-3-8-13(12)21(19,20)17-14/h2-10H,1H3.
What are the key properties of N-methyl-1,1-dioxo-N-(pyridin-2-ylmethylideneamino)-1,2-benzothiazol-3-amine?
N-methyl-1,1-dioxo-N-(pyridin-2-ylmethylideneamino)-1,2-benzothiazol-3-amine has a molecular weight of 300.34 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1,1-dioxo-N-(pyridin-2-ylmethylideneamino)-1,2-benzothiazol-3-amine is sourced from PubChem (CID 5237949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).