4,5-dichloro-3H-1,3-benzothiazol-2-one

C7H3Cl2NOS — CID 13236017

IUPAC4,5-dichloro-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(Cl)c(Cl)ccc2s1
InChIInChI=1S/C7H3Cl2NOS/c8-3-1-2-4-6(5(3)9)10-7(11)12-4/h1-2H,(H,10,11)
InChIKeyOPPHWVDWVMDPGY-UHFFFAOYSA-N
MW220.08 g/mol
LogP2.90
Rot. Bonds

About 4,5-dichloro-3H-1,3-benzothiazol-2-one

4,5-dichloro-3H-1,3-benzothiazol-2-one (PubChem CID 13236017) has the molecular formula C7H3Cl2NOS and a molecular weight of 220.08 g/mol. Its IUPAC name is 4,5-dichloro-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4,5-dichloro-3H-1,3-benzothiazol-2-one
PubChem CID13236017
Molecular FormulaC7H3Cl2NOS
Molecular Weight220.08 g/mol
Exact Mass218.93
IUPAC Name4,5-dichloro-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(Cl)c(Cl)ccc2s1
InChIInChI=1S/C7H3Cl2NOS/c8-3-1-2-4-6(5(3)9)10-7(11)12-4/h1-2H,(H,10,11)
InChIKeyOPPHWVDWVMDPGY-UHFFFAOYSA-N
XLogP2.90
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.08
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4,5-dichloro-3H-1,3-benzothiazol-2-one (CID 13236017) is 4,5-dichloro-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4,5-dichloro-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4,5-dichloro-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(Cl)c(Cl)ccc2s1.
What is the InChIKey of 4,5-dichloro-3H-1,3-benzothiazol-2-one?
The InChIKey is OPPHWVDWVMDPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl2NOS/c8-3-1-2-4-6(5(3)9)10-7(11)12-4/h1-2H,(H,10,11).
What are the key properties of 4,5-dichloro-3H-1,3-benzothiazol-2-one?
4,5-dichloro-3H-1,3-benzothiazol-2-one has a molecular weight of 220.08 g/mol, XLogP of 2.90, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 13236017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).