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

C13H13Cl2N5S — CID 66131112

IUPAC5,7-dichloro-N-[(3-propan-2-ylimidazol-4-yl)methyl]-2,1,3-benzothiadiazol-4-amine
SMILESCC(C)n1cncc1CNc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C13H13Cl2N5S/c1-7(2)20-6-16-4-8(20)5-17-11-9(14)3-10(15)12-13(11)19-21-18-12/h3-4,6-7,17H,5H2,1-2H3
InChIKeyXRPRWYWKNLEWFR-UHFFFAOYSA-N
MW342.26 g/mol
LogP4.39
Rot. Bonds4

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

5,7-dichloro-N-[(3-propan-2-ylimidazol-4-yl)methyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 66131112) has the molecular formula C13H13Cl2N5S and a molecular weight of 342.26 g/mol. Its IUPAC name is 5,7-dichloro-N-[(3-propan-2-ylimidazol-4-yl)methyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5,7-dichloro-N-[(3-propan-2-ylimidazol-4-yl)methyl]-2,1,3-benzothiadiazol-4-amine
PubChem CID66131112
Molecular FormulaC13H13Cl2N5S
Molecular Weight342.26 g/mol
Exact Mass341.03
IUPAC Name5,7-dichloro-N-[(3-propan-2-ylimidazol-4-yl)methyl]-2,1,3-benzothiadiazol-4-amine
SMILESCC(C)n1cncc1CNc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C13H13Cl2N5S/c1-7(2)20-6-16-4-8(20)5-17-11-9(14)3-10(15)12-13(11)19-21-18-12/h3-4,6-7,17H,5H2,1-2H3
InChIKeyXRPRWYWKNLEWFR-UHFFFAOYSA-N
XLogP4.39
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-N-[(3-propan-2-ylimidazol-4-yl)methyl]-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5,7-dichloro-N-[(3-propan-2-ylimidazol-4-yl)methyl]-2,1,3-benzothiadiazol-4-amine (CID 66131112) is 5,7-dichloro-N-[(3-propan-2-ylimidazol-4-yl)methyl]-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5,7-dichloro-N-[(3-propan-2-ylimidazol-4-yl)methyl]-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5,7-dichloro-N-[(3-propan-2-ylimidazol-4-yl)methyl]-2,1,3-benzothiadiazol-4-amine is CC(C)n1cncc1CNc1c(Cl)cc(Cl)c2nsnc12.
What is the InChIKey of 5,7-dichloro-N-[(3-propan-2-ylimidazol-4-yl)methyl]-2,1,3-benzothiadiazol-4-amine?
The InChIKey is XRPRWYWKNLEWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N5S/c1-7(2)20-6-16-4-8(20)5-17-11-9(14)3-10(15)12-13(11)19-21-18-12/h3-4,6-7,17H,5H2,1-2H3.
What are the key properties of 5,7-dichloro-N-[(3-propan-2-ylimidazol-4-yl)methyl]-2,1,3-benzothiadiazol-4-amine?
5,7-dichloro-N-[(3-propan-2-ylimidazol-4-yl)methyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 342.26 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-N-[(3-propan-2-ylimidazol-4-yl)methyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 66131112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).