3-[[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol

C13H9Cl2N3OS — CID 43740960

IUPAC3-[[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol
SMILESOc1cccc(CNc2c(Cl)cc(Cl)c3nsnc23)c1
InChIInChI=1S/C13H9Cl2N3OS/c14-9-5-10(15)12-13(18-20-17-12)11(9)16-6-7-2-1-3-8(19)4-7/h1-5,16,19H,6H2
InChIKeyXINVEMVJDWYCLY-UHFFFAOYSA-N
MW326.21 g/mol
LogP4.32
Rot. Bonds3

About 3-[[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol

3-[[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol (PubChem CID 43740960) has the molecular formula C13H9Cl2N3OS and a molecular weight of 326.21 g/mol. Its IUPAC name is 3-[[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol.

Molecular Properties

Compound Name3-[[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol
PubChem CID43740960
Molecular FormulaC13H9Cl2N3OS
Molecular Weight326.21 g/mol
Exact Mass324.98
IUPAC Name3-[[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol
SMILESOc1cccc(CNc2c(Cl)cc(Cl)c3nsnc23)c1
InChIInChI=1S/C13H9Cl2N3OS/c14-9-5-10(15)12-13(18-20-17-12)11(9)16-6-7-2-1-3-8(19)4-7/h1-5,16,19H,6H2
InChIKeyXINVEMVJDWYCLY-UHFFFAOYSA-N
XLogP4.32
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol?
The IUPAC name of 3-[[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol (CID 43740960) is 3-[[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol.
What is the SMILES notation for 3-[[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol?
The canonical SMILES for 3-[[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol is Oc1cccc(CNc2c(Cl)cc(Cl)c3nsnc23)c1.
What is the InChIKey of 3-[[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol?
The InChIKey is XINVEMVJDWYCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3OS/c14-9-5-10(15)12-13(18-20-17-12)11(9)16-6-7-2-1-3-8(19)4-7/h1-5,16,19H,6H2.
What are the key properties of 3-[[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol?
3-[[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol has a molecular weight of 326.21 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol is sourced from PubChem (CID 43740960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).