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

C12H9Cl2N3S2 — CID 43740886

IUPAC5,7-dichloro-N-[(5-methylthiophen-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine
SMILESCc1ccc(CNc2c(Cl)cc(Cl)c3nsnc23)s1
InChIInChI=1S/C12H9Cl2N3S2/c1-6-2-3-7(18-6)5-15-10-8(13)4-9(14)11-12(10)17-19-16-11/h2-4,15H,5H2,1H3
InChIKeyDRBDGDDVAMTGJW-UHFFFAOYSA-N
MW330.27 g/mol
LogP4.98
Rot. Bonds3

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

5,7-dichloro-N-[(5-methylthiophen-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 43740886) has the molecular formula C12H9Cl2N3S2 and a molecular weight of 330.27 g/mol. Its IUPAC name is 5,7-dichloro-N-[(5-methylthiophen-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5,7-dichloro-N-[(5-methylthiophen-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine
PubChem CID43740886
Molecular FormulaC12H9Cl2N3S2
Molecular Weight330.27 g/mol
Exact Mass328.96
IUPAC Name5,7-dichloro-N-[(5-methylthiophen-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine
SMILESCc1ccc(CNc2c(Cl)cc(Cl)c3nsnc23)s1
InChIInChI=1S/C12H9Cl2N3S2/c1-6-2-3-7(18-6)5-15-10-8(13)4-9(14)11-12(10)17-19-16-11/h2-4,15H,5H2,1H3
InChIKeyDRBDGDDVAMTGJW-UHFFFAOYSA-N
XLogP4.98
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 54.98
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-[(5-methylthiophen-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5,7-dichloro-N-[(5-methylthiophen-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine (CID 43740886) is 5,7-dichloro-N-[(5-methylthiophen-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5,7-dichloro-N-[(5-methylthiophen-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5,7-dichloro-N-[(5-methylthiophen-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine is Cc1ccc(CNc2c(Cl)cc(Cl)c3nsnc23)s1.
What is the InChIKey of 5,7-dichloro-N-[(5-methylthiophen-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine?
The InChIKey is DRBDGDDVAMTGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3S2/c1-6-2-3-7(18-6)5-15-10-8(13)4-9(14)11-12(10)17-19-16-11/h2-4,15H,5H2,1H3.
What are the key properties of 5,7-dichloro-N-[(5-methylthiophen-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine?
5,7-dichloro-N-[(5-methylthiophen-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 330.27 g/mol, XLogP of 4.98, 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-[(5-methylthiophen-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 43740886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).