4-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-methylbenzene-1,4-diamine

C13H10Cl2N4S — CID 65474446

IUPAC4-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-methylbenzene-1,4-diamine
SMILESCc1cc(Nc2c(Cl)cc(Cl)c3nsnc23)ccc1N
InChIInChI=1S/C13H10Cl2N4S/c1-6-4-7(2-3-10(6)16)17-11-8(14)5-9(15)12-13(11)19-20-18-12/h2-5,17H,16H2,1H3
InChIKeyZEGWSDMGBGIRIW-UHFFFAOYSA-N
MW325.22 g/mol
LogP4.63
Rot. Bonds2

About 4-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-methylbenzene-1,4-diamine

4-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-methylbenzene-1,4-diamine (PubChem CID 65474446) has the molecular formula C13H10Cl2N4S and a molecular weight of 325.22 g/mol. Its IUPAC name is 4-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-methylbenzene-1,4-diamine
PubChem CID65474446
Molecular FormulaC13H10Cl2N4S
Molecular Weight325.22 g/mol
Exact Mass324.00
IUPAC Name4-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-methylbenzene-1,4-diamine
SMILESCc1cc(Nc2c(Cl)cc(Cl)c3nsnc23)ccc1N
InChIInChI=1S/C13H10Cl2N4S/c1-6-4-7(2-3-10(6)16)17-11-8(14)5-9(15)12-13(11)19-20-18-12/h2-5,17H,16H2,1H3
InChIKeyZEGWSDMGBGIRIW-UHFFFAOYSA-N
XLogP4.63
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.22
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-methylbenzene-1,4-diamine?
The IUPAC name of 4-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-methylbenzene-1,4-diamine (CID 65474446) is 4-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-methylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-methylbenzene-1,4-diamine?
The canonical SMILES for 4-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-methylbenzene-1,4-diamine is Cc1cc(Nc2c(Cl)cc(Cl)c3nsnc23)ccc1N.
What is the InChIKey of 4-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-methylbenzene-1,4-diamine?
The InChIKey is ZEGWSDMGBGIRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N4S/c1-6-4-7(2-3-10(6)16)17-11-8(14)5-9(15)12-13(11)19-20-18-12/h2-5,17H,16H2,1H3.
What are the key properties of 4-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-methylbenzene-1,4-diamine?
4-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-methylbenzene-1,4-diamine has a molecular weight of 325.22 g/mol, XLogP of 4.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-methylbenzene-1,4-diamine is sourced from PubChem (CID 65474446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).