1-(1,2,3-benzothiadiazol-7-yl)-3-phenylpropan-1-one

C15H12N2OS — CID 151480019

IUPAC1-(1,2,3-benzothiadiazol-7-yl)-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)c1cccc2nnsc12
InChIInChI=1S/C15H12N2OS/c18-14(10-9-11-5-2-1-3-6-11)12-7-4-8-13-15(12)19-17-16-13/h1-8H,9-10H2
InChIKeyPMGTWURADCMQHL-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.51
Rot. Bonds4

About 1-(1,2,3-benzothiadiazol-7-yl)-3-phenylpropan-1-one

1-(1,2,3-benzothiadiazol-7-yl)-3-phenylpropan-1-one (PubChem CID 151480019) has the molecular formula C15H12N2OS and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-(1,2,3-benzothiadiazol-7-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-(1,2,3-benzothiadiazol-7-yl)-3-phenylpropan-1-one
PubChem CID151480019
Molecular FormulaC15H12N2OS
Molecular Weight268.34 g/mol
Exact Mass268.07
IUPAC Name1-(1,2,3-benzothiadiazol-7-yl)-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)c1cccc2nnsc12
InChIInChI=1S/C15H12N2OS/c18-14(10-9-11-5-2-1-3-6-11)12-7-4-8-13-15(12)19-17-16-13/h1-8H,9-10H2
InChIKeyPMGTWURADCMQHL-UHFFFAOYSA-N
XLogP3.51
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3-benzothiadiazol-7-yl)-3-phenylpropan-1-one?
The IUPAC name of 1-(1,2,3-benzothiadiazol-7-yl)-3-phenylpropan-1-one (CID 151480019) is 1-(1,2,3-benzothiadiazol-7-yl)-3-phenylpropan-1-one.
What is the SMILES notation for 1-(1,2,3-benzothiadiazol-7-yl)-3-phenylpropan-1-one?
The canonical SMILES for 1-(1,2,3-benzothiadiazol-7-yl)-3-phenylpropan-1-one is O=C(CCc1ccccc1)c1cccc2nnsc12.
What is the InChIKey of 1-(1,2,3-benzothiadiazol-7-yl)-3-phenylpropan-1-one?
The InChIKey is PMGTWURADCMQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS/c18-14(10-9-11-5-2-1-3-6-11)12-7-4-8-13-15(12)19-17-16-13/h1-8H,9-10H2.
What are the key properties of 1-(1,2,3-benzothiadiazol-7-yl)-3-phenylpropan-1-one?
1-(1,2,3-benzothiadiazol-7-yl)-3-phenylpropan-1-one has a molecular weight of 268.34 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3-benzothiadiazol-7-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 151480019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).