N-(2-chloroethyl)-N-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-amine

C12H13ClN2O2S — CID 63390410

IUPACN-(2-chloroethyl)-N-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(N(CCCl)C2CC2)c2ccccc21
InChIInChI=1S/C12H13ClN2O2S/c13-7-8-15(9-5-6-9)12-10-3-1-2-4-11(10)18(16,17)14-12/h1-4,9H,5-8H2
InChIKeyCAPQKFCUVRBYAO-UHFFFAOYSA-N
MW284.77 g/mol
LogP1.84
Rot. Bonds3

About N-(2-chloroethyl)-N-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-amine

N-(2-chloroethyl)-N-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 63390410) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID63390410
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC NameN-(2-chloroethyl)-N-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(N(CCCl)C2CC2)c2ccccc21
InChIInChI=1S/C12H13ClN2O2S/c13-7-8-15(9-5-6-9)12-10-3-1-2-4-11(10)18(16,17)14-12/h1-4,9H,5-8H2
InChIKeyCAPQKFCUVRBYAO-UHFFFAOYSA-N
XLogP1.84
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-(2-chloroethyl)-N-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-amine (CID 63390410) is N-(2-chloroethyl)-N-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-(2-chloroethyl)-N-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-amine is O=S1(=O)N=C(N(CCCl)C2CC2)c2ccccc21.
What is the InChIKey of N-(2-chloroethyl)-N-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is CAPQKFCUVRBYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c13-7-8-15(9-5-6-9)12-10-3-1-2-4-11(10)18(16,17)14-12/h1-4,9H,5-8H2.
What are the key properties of N-(2-chloroethyl)-N-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-amine?
N-(2-chloroethyl)-N-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 284.77 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 63390410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).