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

C12H8Cl3N3S2 — CID 43740959

IUPAC5,7-dichloro-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,1,3-benzothiadiazol-4-amine
SMILESCC(Nc1c(Cl)cc(Cl)c2nsnc12)c1ccc(Cl)s1
InChIInChI=1S/C12H8Cl3N3S2/c1-5(8-2-3-9(15)19-8)16-10-6(13)4-7(14)11-12(10)18-20-17-11/h2-5,16H,1H3
InChIKeyALLPVEMXFUYHJG-UHFFFAOYSA-N
MW364.71 g/mol
LogP5.89
Rot. Bonds3

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

5,7-dichloro-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 43740959) has the molecular formula C12H8Cl3N3S2 and a molecular weight of 364.71 g/mol. Its IUPAC name is 5,7-dichloro-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5,7-dichloro-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,1,3-benzothiadiazol-4-amine
PubChem CID43740959
Molecular FormulaC12H8Cl3N3S2
Molecular Weight364.71 g/mol
Exact Mass362.92
IUPAC Name5,7-dichloro-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,1,3-benzothiadiazol-4-amine
SMILESCC(Nc1c(Cl)cc(Cl)c2nsnc12)c1ccc(Cl)s1
InChIInChI=1S/C12H8Cl3N3S2/c1-5(8-2-3-9(15)19-8)16-10-6(13)4-7(14)11-12(10)18-20-17-11/h2-5,16H,1H3
InChIKeyALLPVEMXFUYHJG-UHFFFAOYSA-N
XLogP5.89
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.71
LogP ≤ 55.89
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-chlorothiophen-2-yl)ethyl]-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5,7-dichloro-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,1,3-benzothiadiazol-4-amine (CID 43740959) is 5,7-dichloro-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5,7-dichloro-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5,7-dichloro-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,1,3-benzothiadiazol-4-amine is CC(Nc1c(Cl)cc(Cl)c2nsnc12)c1ccc(Cl)s1.
What is the InChIKey of 5,7-dichloro-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,1,3-benzothiadiazol-4-amine?
The InChIKey is ALLPVEMXFUYHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl3N3S2/c1-5(8-2-3-9(15)19-8)16-10-6(13)4-7(14)11-12(10)18-20-17-11/h2-5,16H,1H3.
What are the key properties of 5,7-dichloro-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,1,3-benzothiadiazol-4-amine?
5,7-dichloro-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 364.71 g/mol, XLogP of 5.89, 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-chlorothiophen-2-yl)ethyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 43740959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).