1-[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]propan-1-one

C13H9ClN2OS2 — CID 65476092

IUPAC1-[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1ccc(-c2c(Cl)ccc3nsnc23)s1
InChIInChI=1S/C13H9ClN2OS2/c1-2-9(17)10-5-6-11(18-10)12-7(14)3-4-8-13(12)16-19-15-8/h3-6H,2H2,1H3
InChIKeyRMEBJIVRZUUZEQ-UHFFFAOYSA-N
MW308.82 g/mol
LogP4.67
Rot. Bonds3

About 1-[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]propan-1-one

1-[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]propan-1-one (PubChem CID 65476092) has the molecular formula C13H9ClN2OS2 and a molecular weight of 308.82 g/mol. Its IUPAC name is 1-[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]propan-1-one
PubChem CID65476092
Molecular FormulaC13H9ClN2OS2
Molecular Weight308.82 g/mol
Exact Mass307.98
IUPAC Name1-[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1ccc(-c2c(Cl)ccc3nsnc23)s1
InChIInChI=1S/C13H9ClN2OS2/c1-2-9(17)10-5-6-11(18-10)12-7(14)3-4-8-13(12)16-19-15-8/h3-6H,2H2,1H3
InChIKeyRMEBJIVRZUUZEQ-UHFFFAOYSA-N
XLogP4.67
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.82
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]propan-1-one
CID 65475704
[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-cyclopropylmethanone
CID 65475897
1-[5-(3,5-dichlorophenyl)thiophen-2-yl]propan-1-one
CID 43363559
N-[[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]methyl]propan-1-amine
CID 65474344
1-[5-(2-chloro-4-iodophenyl)thiophen-2-yl]propan-1-one
CID 107607464
5-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-methylpyrrole-2-carboxylic acid
CID 65473777
5-chloro-2,1,3-benzothiadiazole-4-carboxylic acid
CID 130495635
1-[5-(5-chloro-2-fluorophenyl)thiophen-2-yl]propan-1-one
CID 43438621
5-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 65473582
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-N,N-diethylacetamide
CID 65475258
2-(aminomethyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide
CID 115432610
1-(5-aminothiophen-2-yl)propan-1-one
CID 82372573

Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]propan-1-one?
The IUPAC name of 1-[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]propan-1-one (CID 65476092) is 1-[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]propan-1-one is CCC(=O)c1ccc(-c2c(Cl)ccc3nsnc23)s1.
What is the InChIKey of 1-[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]propan-1-one?
The InChIKey is RMEBJIVRZUUZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2OS2/c1-2-9(17)10-5-6-11(18-10)12-7(14)3-4-8-13(12)16-19-15-8/h3-6H,2H2,1H3.
What are the key properties of 1-[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]propan-1-one?
1-[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]propan-1-one has a molecular weight of 308.82 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]propan-1-one is sourced from PubChem (CID 65476092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).