N-[2-(cyclohexen-1-yl)ethyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine

C15H17N3O4S — CID 135419591

IUPACN-[2-(cyclohexen-1-yl)ethyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N/C2=N\CCC1=CCCCC1
InChIInChI=1S/C15H17N3O4S/c19-18(20)12-6-7-13-14(10-12)23(21,22)17-15(13)16-9-8-11-4-2-1-3-5-11/h4,6-7,10H,1-3,5,8-9H2,(H,16,17)
InChIKeyDETQIPDMNCMKGF-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.52
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)ethyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine

N-[2-(cyclohexen-1-yl)ethyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine (PubChem CID 135419591) has the molecular formula C15H17N3O4S and a molecular weight of 335.38 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
PubChem CID135419591
Molecular FormulaC15H17N3O4S
Molecular Weight335.38 g/mol
Exact Mass335.09
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N/C2=N\CCC1=CCCCC1
InChIInChI=1S/C15H17N3O4S/c19-18(20)12-6-7-13-14(10-12)23(21,22)17-15(13)16-9-8-11-4-2-1-3-5-11/h4,6-7,10H,1-3,5,8-9H2,(H,16,17)
InChIKeyDETQIPDMNCMKGF-UHFFFAOYSA-N
XLogP2.52
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-(cyclohexen-1-yl)ethyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine 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-[2-(cyclohexen-1-yl)ethyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine (CID 135419591) is N-[2-(cyclohexen-1-yl)ethyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine is O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N/C2=N\CCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine?
The InChIKey is DETQIPDMNCMKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c19-18(20)12-6-7-13-14(10-12)23(21,22)17-15(13)16-9-8-11-4-2-1-3-5-11/h4,6-7,10H,1-3,5,8-9H2,(H,16,17).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine?
N-[2-(cyclohexen-1-yl)ethyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine has a molecular weight of 335.38 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-imine is sourced from PubChem (CID 135419591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).