7-chloro-4-methyl-3H-1,3-benzothiazol-2-one

C8H6ClNOS — CID 20511513

IUPAC7-chloro-4-methyl-3H-1,3-benzothiazol-2-one
SMILESCc1ccc(Cl)c2sc(=O)[nH]c12
InChIInChI=1S/C8H6ClNOS/c1-4-2-3-5(9)7-6(4)10-8(11)12-7/h2-3H,1H3,(H,10,11)
InChIKeyRZOPITBRNLGZKV-UHFFFAOYSA-N
MW199.66 g/mol
LogP2.55
Rot. Bonds

About 7-chloro-4-methyl-3H-1,3-benzothiazol-2-one

7-chloro-4-methyl-3H-1,3-benzothiazol-2-one (PubChem CID 20511513) has the molecular formula C8H6ClNOS and a molecular weight of 199.66 g/mol. Its IUPAC name is 7-chloro-4-methyl-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name7-chloro-4-methyl-3H-1,3-benzothiazol-2-one
PubChem CID20511513
Molecular FormulaC8H6ClNOS
Molecular Weight199.66 g/mol
Exact Mass198.99
IUPAC Name7-chloro-4-methyl-3H-1,3-benzothiazol-2-one
SMILESCc1ccc(Cl)c2sc(=O)[nH]c12
InChIInChI=1S/C8H6ClNOS/c1-4-2-3-5(9)7-6(4)10-8(11)12-7/h2-3H,1H3,(H,10,11)
InChIKeyRZOPITBRNLGZKV-UHFFFAOYSA-N
XLogP2.55
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.66
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-methyl-3H-1,3-benzothiazol-2-one?
The IUPAC name of 7-chloro-4-methyl-3H-1,3-benzothiazol-2-one (CID 20511513) is 7-chloro-4-methyl-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 7-chloro-4-methyl-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 7-chloro-4-methyl-3H-1,3-benzothiazol-2-one is Cc1ccc(Cl)c2sc(=O)[nH]c12.
What is the InChIKey of 7-chloro-4-methyl-3H-1,3-benzothiazol-2-one?
The InChIKey is RZOPITBRNLGZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNOS/c1-4-2-3-5(9)7-6(4)10-8(11)12-7/h2-3H,1H3,(H,10,11).
What are the key properties of 7-chloro-4-methyl-3H-1,3-benzothiazol-2-one?
7-chloro-4-methyl-3H-1,3-benzothiazol-2-one has a molecular weight of 199.66 g/mol, XLogP of 2.55, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-methyl-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 20511513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).