5,7-dichloro-N-[1-(5-methylthiophen-2-yl)ethyl]-2,1,3-benzothiadiazol-4-amine

C13H11Cl2N3S2 — CID 43740968

IUPAC5,7-dichloro-N-[1-(5-methylthiophen-2-yl)ethyl]-2,1,3-benzothiadiazol-4-amine
SMILESCc1ccc(C(C)Nc2c(Cl)cc(Cl)c3nsnc23)s1
InChIInChI=1S/C13H11Cl2N3S2/c1-6-3-4-10(19-6)7(2)16-11-8(14)5-9(15)12-13(11)18-20-17-12/h3-5,7,16H,1-2H3
InChIKeyUYSNPBIONUVGHD-UHFFFAOYSA-N
MW344.29 g/mol
LogP5.54
Rot. Bonds3

About 5,7-dichloro-N-[1-(5-methylthiophen-2-yl)ethyl]-2,1,3-benzothiadiazol-4-amine

5,7-dichloro-N-[1-(5-methylthiophen-2-yl)ethyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 43740968) has the molecular formula C13H11Cl2N3S2 and a molecular weight of 344.29 g/mol. Its IUPAC name is 5,7-dichloro-N-[1-(5-methylthiophen-2-yl)ethyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5,7-dichloro-N-[1-(5-methylthiophen-2-yl)ethyl]-2,1,3-benzothiadiazol-4-amine
PubChem CID43740968
Molecular FormulaC13H11Cl2N3S2
Molecular Weight344.29 g/mol
Exact Mass342.98
IUPAC Name5,7-dichloro-N-[1-(5-methylthiophen-2-yl)ethyl]-2,1,3-benzothiadiazol-4-amine
SMILESCc1ccc(C(C)Nc2c(Cl)cc(Cl)c3nsnc23)s1
InChIInChI=1S/C13H11Cl2N3S2/c1-6-3-4-10(19-6)7(2)16-11-8(14)5-9(15)12-13(11)18-20-17-12/h3-5,7,16H,1-2H3
InChIKeyUYSNPBIONUVGHD-UHFFFAOYSA-N
XLogP5.54
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.29
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-N-[1-(5-methylthiophen-2-yl)ethyl]-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5,7-dichloro-N-[1-(5-methylthiophen-2-yl)ethyl]-2,1,3-benzothiadiazol-4-amine (CID 43740968) is 5,7-dichloro-N-[1-(5-methylthiophen-2-yl)ethyl]-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5,7-dichloro-N-[1-(5-methylthiophen-2-yl)ethyl]-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5,7-dichloro-N-[1-(5-methylthiophen-2-yl)ethyl]-2,1,3-benzothiadiazol-4-amine is Cc1ccc(C(C)Nc2c(Cl)cc(Cl)c3nsnc23)s1.
What is the InChIKey of 5,7-dichloro-N-[1-(5-methylthiophen-2-yl)ethyl]-2,1,3-benzothiadiazol-4-amine?
The InChIKey is UYSNPBIONUVGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3S2/c1-6-3-4-10(19-6)7(2)16-11-8(14)5-9(15)12-13(11)18-20-17-12/h3-5,7,16H,1-2H3.
What are the key properties of 5,7-dichloro-N-[1-(5-methylthiophen-2-yl)ethyl]-2,1,3-benzothiadiazol-4-amine?
5,7-dichloro-N-[1-(5-methylthiophen-2-yl)ethyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 344.29 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-N-[1-(5-methylthiophen-2-yl)ethyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 43740968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).