N-methyl-1,1-dioxo-N-(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine

C13H16N2O3S — CID 3127022

IUPACN-methyl-1,1-dioxo-N-(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine
SMILESC=CCOCCN(C)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H16N2O3S/c1-3-9-18-10-8-15(2)13-11-6-4-5-7-12(11)19(16,17)14-13/h3-7H,1,8-10H2,2H3
InChIKeyLDRPFNXJISSVBM-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.27
Rot. Bonds5

About N-methyl-1,1-dioxo-N-(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine

N-methyl-1,1-dioxo-N-(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine (PubChem CID 3127022) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is N-methyl-1,1-dioxo-N-(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-methyl-1,1-dioxo-N-(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine
PubChem CID3127022
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC NameN-methyl-1,1-dioxo-N-(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine
SMILESC=CCOCCN(C)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H16N2O3S/c1-3-9-18-10-8-15(2)13-11-6-4-5-7-12(11)19(16,17)14-13/h3-7H,1,8-10H2,2H3
InChIKeyLDRPFNXJISSVBM-UHFFFAOYSA-N
XLogP1.27
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-methyl-1,1-dioxo-N-(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-1,1-dioxo-N-(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine?
The IUPAC name of N-methyl-1,1-dioxo-N-(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine (CID 3127022) is N-methyl-1,1-dioxo-N-(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-methyl-1,1-dioxo-N-(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine?
The canonical SMILES for N-methyl-1,1-dioxo-N-(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine is C=CCOCCN(C)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-methyl-1,1-dioxo-N-(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine?
The InChIKey is LDRPFNXJISSVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-3-9-18-10-8-15(2)13-11-6-4-5-7-12(11)19(16,17)14-13/h3-7H,1,8-10H2,2H3.
What are the key properties of N-methyl-1,1-dioxo-N-(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine?
N-methyl-1,1-dioxo-N-(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine has a molecular weight of 280.35 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1,1-dioxo-N-(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine is sourced from PubChem (CID 3127022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).