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

C9H7ClN2O2S2 — CID 43451468

IUPAC5-(2-chloroethylsulfanyl)-4-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1c(SCCCl)ccc2scnc12
InChIInChI=1S/C9H7ClN2O2S2/c10-3-4-15-7-2-1-6-8(11-5-16-6)9(7)12(13)14/h1-2,5H,3-4H2
InChIKeyINTDYDSOLZJVCH-UHFFFAOYSA-N
MW274.75 g/mol
LogP3.54
Rot. Bonds4

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

5-(2-chloroethylsulfanyl)-4-nitro-1,3-benzothiazole (PubChem CID 43451468) has the molecular formula C9H7ClN2O2S2 and a molecular weight of 274.75 g/mol. Its IUPAC name is 5-(2-chloroethylsulfanyl)-4-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name5-(2-chloroethylsulfanyl)-4-nitro-1,3-benzothiazole
PubChem CID43451468
Molecular FormulaC9H7ClN2O2S2
Molecular Weight274.75 g/mol
Exact Mass273.96
IUPAC Name5-(2-chloroethylsulfanyl)-4-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1c(SCCCl)ccc2scnc12
InChIInChI=1S/C9H7ClN2O2S2/c10-3-4-15-7-2-1-6-8(11-5-16-6)9(7)12(13)14/h1-2,5H,3-4H2
InChIKeyINTDYDSOLZJVCH-UHFFFAOYSA-N
XLogP3.54
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloroethylsulfanyl)-4-nitro-1,3-benzothiazole?
The IUPAC name of 5-(2-chloroethylsulfanyl)-4-nitro-1,3-benzothiazole (CID 43451468) is 5-(2-chloroethylsulfanyl)-4-nitro-1,3-benzothiazole.
What is the SMILES notation for 5-(2-chloroethylsulfanyl)-4-nitro-1,3-benzothiazole?
The canonical SMILES for 5-(2-chloroethylsulfanyl)-4-nitro-1,3-benzothiazole is O=[N+]([O-])c1c(SCCCl)ccc2scnc12.
What is the InChIKey of 5-(2-chloroethylsulfanyl)-4-nitro-1,3-benzothiazole?
The InChIKey is INTDYDSOLZJVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2S2/c10-3-4-15-7-2-1-6-8(11-5-16-6)9(7)12(13)14/h1-2,5H,3-4H2.
What are the key properties of 5-(2-chloroethylsulfanyl)-4-nitro-1,3-benzothiazole?
5-(2-chloroethylsulfanyl)-4-nitro-1,3-benzothiazole has a molecular weight of 274.75 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethylsulfanyl)-4-nitro-1,3-benzothiazole is sourced from PubChem (CID 43451468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).