(7-chloro-1,2,3-benzothiadiazol-6-yl)-phenylmethanone

C13H7ClN2OS — CID 68755542

IUPAC(7-chloro-1,2,3-benzothiadiazol-6-yl)-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc2nnsc2c1Cl
InChIInChI=1S/C13H7ClN2OS/c14-11-9(6-7-10-13(11)18-16-15-10)12(17)8-4-2-1-3-5-8/h1-7H
InChIKeyUNLIAGISBFUUKW-UHFFFAOYSA-N
MW274.73 g/mol
LogP3.58
Rot. Bonds2

About (7-chloro-1,2,3-benzothiadiazol-6-yl)-phenylmethanone

(7-chloro-1,2,3-benzothiadiazol-6-yl)-phenylmethanone (PubChem CID 68755542) has the molecular formula C13H7ClN2OS and a molecular weight of 274.73 g/mol. Its IUPAC name is (7-chloro-1,2,3-benzothiadiazol-6-yl)-phenylmethanone.

Molecular Properties

Compound Name(7-chloro-1,2,3-benzothiadiazol-6-yl)-phenylmethanone
PubChem CID68755542
Molecular FormulaC13H7ClN2OS
Molecular Weight274.73 g/mol
Exact Mass274.00
IUPAC Name(7-chloro-1,2,3-benzothiadiazol-6-yl)-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc2nnsc2c1Cl
InChIInChI=1S/C13H7ClN2OS/c14-11-9(6-7-10-13(11)18-16-15-10)12(17)8-4-2-1-3-5-8/h1-7H
InChIKeyUNLIAGISBFUUKW-UHFFFAOYSA-N
XLogP3.58
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.73
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-1,2,3-benzothiadiazol-6-yl)-phenylmethanone?
The IUPAC name of (7-chloro-1,2,3-benzothiadiazol-6-yl)-phenylmethanone (CID 68755542) is (7-chloro-1,2,3-benzothiadiazol-6-yl)-phenylmethanone.
What is the SMILES notation for (7-chloro-1,2,3-benzothiadiazol-6-yl)-phenylmethanone?
The canonical SMILES for (7-chloro-1,2,3-benzothiadiazol-6-yl)-phenylmethanone is O=C(c1ccccc1)c1ccc2nnsc2c1Cl.
What is the InChIKey of (7-chloro-1,2,3-benzothiadiazol-6-yl)-phenylmethanone?
The InChIKey is UNLIAGISBFUUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN2OS/c14-11-9(6-7-10-13(11)18-16-15-10)12(17)8-4-2-1-3-5-8/h1-7H.
What are the key properties of (7-chloro-1,2,3-benzothiadiazol-6-yl)-phenylmethanone?
(7-chloro-1,2,3-benzothiadiazol-6-yl)-phenylmethanone has a molecular weight of 274.73 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1,2,3-benzothiadiazol-6-yl)-phenylmethanone is sourced from PubChem (CID 68755542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).