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

C14H11Cl2N3S2 — CID 43740890

IUPAC5,7-dichloro-N-[(4-methylsulfanylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine
SMILESCSc1ccc(CNc2c(Cl)cc(Cl)c3nsnc23)cc1
InChIInChI=1S/C14H11Cl2N3S2/c1-20-9-4-2-8(3-5-9)7-17-12-10(15)6-11(16)13-14(12)19-21-18-13/h2-6,17H,7H2,1H3
InChIKeyAQCKVVLOFRFMLY-UHFFFAOYSA-N
MW356.30 g/mol
LogP5.33
Rot. Bonds4

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

5,7-dichloro-N-[(4-methylsulfanylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 43740890) has the molecular formula C14H11Cl2N3S2 and a molecular weight of 356.30 g/mol. Its IUPAC name is 5,7-dichloro-N-[(4-methylsulfanylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5,7-dichloro-N-[(4-methylsulfanylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine
PubChem CID43740890
Molecular FormulaC14H11Cl2N3S2
Molecular Weight356.30 g/mol
Exact Mass354.98
IUPAC Name5,7-dichloro-N-[(4-methylsulfanylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine
SMILESCSc1ccc(CNc2c(Cl)cc(Cl)c3nsnc23)cc1
InChIInChI=1S/C14H11Cl2N3S2/c1-20-9-4-2-8(3-5-9)7-17-12-10(15)6-11(16)13-14(12)19-21-18-13/h2-6,17H,7H2,1H3
InChIKeyAQCKVVLOFRFMLY-UHFFFAOYSA-N
XLogP5.33
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.30
LogP ≤ 55.33
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-[(4-methylsulfanylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5,7-dichloro-N-[(4-methylsulfanylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine (CID 43740890) is 5,7-dichloro-N-[(4-methylsulfanylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5,7-dichloro-N-[(4-methylsulfanylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5,7-dichloro-N-[(4-methylsulfanylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine is CSc1ccc(CNc2c(Cl)cc(Cl)c3nsnc23)cc1.
What is the InChIKey of 5,7-dichloro-N-[(4-methylsulfanylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine?
The InChIKey is AQCKVVLOFRFMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3S2/c1-20-9-4-2-8(3-5-9)7-17-12-10(15)6-11(16)13-14(12)19-21-18-13/h2-6,17H,7H2,1H3.
What are the key properties of 5,7-dichloro-N-[(4-methylsulfanylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine?
5,7-dichloro-N-[(4-methylsulfanylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 356.30 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-N-[(4-methylsulfanylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 43740890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).