5-(2-chloroethylsulfonyl)-4-nitro-1,3-benzothiazole

C9H7ClN2O4S2 — CID 43451473

IUPAC5-(2-chloroethylsulfonyl)-4-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1c(S(=O)(=O)CCCl)ccc2scnc12
InChIInChI=1S/C9H7ClN2O4S2/c10-3-4-18(15,16)7-2-1-6-8(11-5-17-6)9(7)12(13)14/h1-2,5H,3-4H2
InChIKeyOCYJIJSYSJDMFX-UHFFFAOYSA-N
MW306.75 g/mol
LogP2.22
Rot. Bonds4

About 5-(2-chloroethylsulfonyl)-4-nitro-1,3-benzothiazole

5-(2-chloroethylsulfonyl)-4-nitro-1,3-benzothiazole (PubChem CID 43451473) has the molecular formula C9H7ClN2O4S2 and a molecular weight of 306.75 g/mol. Its IUPAC name is 5-(2-chloroethylsulfonyl)-4-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name5-(2-chloroethylsulfonyl)-4-nitro-1,3-benzothiazole
PubChem CID43451473
Molecular FormulaC9H7ClN2O4S2
Molecular Weight306.75 g/mol
Exact Mass305.95
IUPAC Name5-(2-chloroethylsulfonyl)-4-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1c(S(=O)(=O)CCCl)ccc2scnc12
InChIInChI=1S/C9H7ClN2O4S2/c10-3-4-18(15,16)7-2-1-6-8(11-5-17-6)9(7)12(13)14/h1-2,5H,3-4H2
InChIKeyOCYJIJSYSJDMFX-UHFFFAOYSA-N
XLogP2.22
TPSA90.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 5-(2-chloroethylsulfonyl)-4-nitro-1,3-benzothiazole?
The IUPAC name of 5-(2-chloroethylsulfonyl)-4-nitro-1,3-benzothiazole (CID 43451473) is 5-(2-chloroethylsulfonyl)-4-nitro-1,3-benzothiazole.
What is the SMILES notation for 5-(2-chloroethylsulfonyl)-4-nitro-1,3-benzothiazole?
The canonical SMILES for 5-(2-chloroethylsulfonyl)-4-nitro-1,3-benzothiazole is O=[N+]([O-])c1c(S(=O)(=O)CCCl)ccc2scnc12.
What is the InChIKey of 5-(2-chloroethylsulfonyl)-4-nitro-1,3-benzothiazole?
The InChIKey is OCYJIJSYSJDMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O4S2/c10-3-4-18(15,16)7-2-1-6-8(11-5-17-6)9(7)12(13)14/h1-2,5H,3-4H2.
What are the key properties of 5-(2-chloroethylsulfonyl)-4-nitro-1,3-benzothiazole?
5-(2-chloroethylsulfonyl)-4-nitro-1,3-benzothiazole has a molecular weight of 306.75 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethylsulfonyl)-4-nitro-1,3-benzothiazole is sourced from PubChem (CID 43451473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).