2-(chloromethyl)-4-ethyl-1,1-dioxo-1,2-benzothiazol-3-one

C10H10ClNO3S — CID 70046454

IUPAC2-(chloromethyl)-4-ethyl-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCc1cccc2c1C(=O)N(CCl)S2(=O)=O
InChIInChI=1S/C10H10ClNO3S/c1-2-7-4-3-5-8-9(7)10(13)12(6-11)16(8,14)15/h3-5H,2,6H2,1H3
InChIKeySZVHEAIPGDZOAG-UHFFFAOYSA-N
MW259.71 g/mol
LogP1.59
Rot. Bonds2

About 2-(chloromethyl)-4-ethyl-1,1-dioxo-1,2-benzothiazol-3-one

2-(chloromethyl)-4-ethyl-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 70046454) has the molecular formula C10H10ClNO3S and a molecular weight of 259.71 g/mol. Its IUPAC name is 2-(chloromethyl)-4-ethyl-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(chloromethyl)-4-ethyl-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID70046454
Molecular FormulaC10H10ClNO3S
Molecular Weight259.71 g/mol
Exact Mass259.01
IUPAC Name2-(chloromethyl)-4-ethyl-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCc1cccc2c1C(=O)N(CCl)S2(=O)=O
InChIInChI=1S/C10H10ClNO3S/c1-2-7-4-3-5-8-9(7)10(13)12(6-11)16(8,14)15/h3-5H,2,6H2,1H3
InChIKeySZVHEAIPGDZOAG-UHFFFAOYSA-N
XLogP1.59
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-4-ethyl-1,1-dioxo-1,2-benzothiazol-3-one 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 2-(chloromethyl)-4-ethyl-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-(chloromethyl)-4-ethyl-1,1-dioxo-1,2-benzothiazol-3-one (CID 70046454) is 2-(chloromethyl)-4-ethyl-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(chloromethyl)-4-ethyl-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(chloromethyl)-4-ethyl-1,1-dioxo-1,2-benzothiazol-3-one is CCc1cccc2c1C(=O)N(CCl)S2(=O)=O.
What is the InChIKey of 2-(chloromethyl)-4-ethyl-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is SZVHEAIPGDZOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3S/c1-2-7-4-3-5-8-9(7)10(13)12(6-11)16(8,14)15/h3-5H,2,6H2,1H3.
What are the key properties of 2-(chloromethyl)-4-ethyl-1,1-dioxo-1,2-benzothiazol-3-one?
2-(chloromethyl)-4-ethyl-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 259.71 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-ethyl-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 70046454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).