4,5,6,7-tetrachloro-3H-1,3-benzothiazol-2-one

C7HCl4NOS — CID 13447021

IUPAC4,5,6,7-tetrachloro-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(Cl)c(Cl)c(Cl)c(Cl)c2s1
InChIInChI=1S/C7HCl4NOS/c8-1-2(9)4(11)6-5(3(1)10)12-7(13)14-6/h(H,12,13)
InChIKeyHEYGHKSSMDAUNJ-UHFFFAOYSA-N
MW288.97 g/mol
LogP4.20
Rot. Bonds

About 4,5,6,7-tetrachloro-3H-1,3-benzothiazol-2-one

4,5,6,7-tetrachloro-3H-1,3-benzothiazol-2-one (PubChem CID 13447021) has the molecular formula C7HCl4NOS and a molecular weight of 288.97 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-3H-1,3-benzothiazol-2-one
PubChem CID13447021
Molecular FormulaC7HCl4NOS
Molecular Weight288.97 g/mol
Exact Mass286.85
IUPAC Name4,5,6,7-tetrachloro-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(Cl)c(Cl)c(Cl)c(Cl)c2s1
InChIInChI=1S/C7HCl4NOS/c8-1-2(9)4(11)6-5(3(1)10)12-7(13)14-6/h(H,12,13)
InChIKeyHEYGHKSSMDAUNJ-UHFFFAOYSA-N
XLogP4.20
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.97
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4,5-Dichloro-2(3h)-benzothiazolone
CID 13236017
4,6,7-Trichlorobenzo[d]thiazol-2(3H)-one
CID 91810908
Tetrachloro-1,3-benzothiazole-2-thiol
CID 166000217

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4,5,6,7-tetrachloro-3H-1,3-benzothiazol-2-one (CID 13447021) is 4,5,6,7-tetrachloro-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4,5,6,7-tetrachloro-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4,5,6,7-tetrachloro-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(Cl)c(Cl)c(Cl)c(Cl)c2s1.
What is the InChIKey of 4,5,6,7-tetrachloro-3H-1,3-benzothiazol-2-one?
The InChIKey is HEYGHKSSMDAUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HCl4NOS/c8-1-2(9)4(11)6-5(3(1)10)12-7(13)14-6/h(H,12,13).
What are the key properties of 4,5,6,7-tetrachloro-3H-1,3-benzothiazol-2-one?
4,5,6,7-tetrachloro-3H-1,3-benzothiazol-2-one has a molecular weight of 288.97 g/mol, XLogP of 4.20, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 13447021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).