1-(1,2,3-benzothiadiazol-6-yl)-3-(3-chloro-4-methylphenyl)propan-2-one

C16H13ClN2OS — CID 157056944

IUPAC1-(1,2,3-benzothiadiazol-6-yl)-3-(3-chloro-4-methylphenyl)propan-2-one
SMILESCc1ccc(CC(=O)Cc2ccc3nnsc3c2)cc1Cl
InChIInChI=1S/C16H13ClN2OS/c1-10-2-3-11(8-14(10)17)6-13(20)7-12-4-5-15-16(9-12)21-19-18-15/h2-5,8-9H,6-7H2,1H3
InChIKeyAAWFZRNJAUTSKK-UHFFFAOYSA-N
MW316.81 g/mol
LogP4.01
Rot. Bonds4

About 1-(1,2,3-benzothiadiazol-6-yl)-3-(3-chloro-4-methylphenyl)propan-2-one

1-(1,2,3-benzothiadiazol-6-yl)-3-(3-chloro-4-methylphenyl)propan-2-one (PubChem CID 157056944) has the molecular formula C16H13ClN2OS and a molecular weight of 316.81 g/mol. Its IUPAC name is 1-(1,2,3-benzothiadiazol-6-yl)-3-(3-chloro-4-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-(1,2,3-benzothiadiazol-6-yl)-3-(3-chloro-4-methylphenyl)propan-2-one
PubChem CID157056944
Molecular FormulaC16H13ClN2OS
Molecular Weight316.81 g/mol
Exact Mass316.04
IUPAC Name1-(1,2,3-benzothiadiazol-6-yl)-3-(3-chloro-4-methylphenyl)propan-2-one
SMILESCc1ccc(CC(=O)Cc2ccc3nnsc3c2)cc1Cl
InChIInChI=1S/C16H13ClN2OS/c1-10-2-3-11(8-14(10)17)6-13(20)7-12-4-5-15-16(9-12)21-19-18-15/h2-5,8-9H,6-7H2,1H3
InChIKeyAAWFZRNJAUTSKK-UHFFFAOYSA-N
XLogP4.01
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 54.01
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-6-yl)-3-(3-chloro-4-methylphenyl)propan-2-one?
The IUPAC name of 1-(1,2,3-benzothiadiazol-6-yl)-3-(3-chloro-4-methylphenyl)propan-2-one (CID 157056944) is 1-(1,2,3-benzothiadiazol-6-yl)-3-(3-chloro-4-methylphenyl)propan-2-one.
What is the SMILES notation for 1-(1,2,3-benzothiadiazol-6-yl)-3-(3-chloro-4-methylphenyl)propan-2-one?
The canonical SMILES for 1-(1,2,3-benzothiadiazol-6-yl)-3-(3-chloro-4-methylphenyl)propan-2-one is Cc1ccc(CC(=O)Cc2ccc3nnsc3c2)cc1Cl.
What is the InChIKey of 1-(1,2,3-benzothiadiazol-6-yl)-3-(3-chloro-4-methylphenyl)propan-2-one?
The InChIKey is AAWFZRNJAUTSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS/c1-10-2-3-11(8-14(10)17)6-13(20)7-12-4-5-15-16(9-12)21-19-18-15/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 1-(1,2,3-benzothiadiazol-6-yl)-3-(3-chloro-4-methylphenyl)propan-2-one?
1-(1,2,3-benzothiadiazol-6-yl)-3-(3-chloro-4-methylphenyl)propan-2-one has a molecular weight of 316.81 g/mol, XLogP of 4.01, 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-6-yl)-3-(3-chloro-4-methylphenyl)propan-2-one is sourced from PubChem (CID 157056944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).