2,4-dichloro-6-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol

C13H8Cl3N3OS — CID 65475594

IUPAC2,4-dichloro-6-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1CNc1c(Cl)ccc2nsnc12
InChIInChI=1S/C13H8Cl3N3OS/c14-7-3-6(13(20)9(16)4-7)5-17-11-8(15)1-2-10-12(11)19-21-18-10/h1-4,17,20H,5H2
InChIKeyMPGORHZGHHCNOG-UHFFFAOYSA-N
MW360.65 g/mol
LogP4.97
Rot. Bonds3

About 2,4-dichloro-6-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol

2,4-dichloro-6-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol (PubChem CID 65475594) has the molecular formula C13H8Cl3N3OS and a molecular weight of 360.65 g/mol. Its IUPAC name is 2,4-dichloro-6-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol
PubChem CID65475594
Molecular FormulaC13H8Cl3N3OS
Molecular Weight360.65 g/mol
Exact Mass358.95
IUPAC Name2,4-dichloro-6-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1CNc1c(Cl)ccc2nsnc12
InChIInChI=1S/C13H8Cl3N3OS/c14-7-3-6(13(20)9(16)4-7)5-17-11-8(15)1-2-10-12(11)19-21-18-10/h1-4,17,20H,5H2
InChIKeyMPGORHZGHHCNOG-UHFFFAOYSA-N
XLogP4.97
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.65
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol?
The IUPAC name of 2,4-dichloro-6-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol (CID 65475594) is 2,4-dichloro-6-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol is Oc1c(Cl)cc(Cl)cc1CNc1c(Cl)ccc2nsnc12.
What is the InChIKey of 2,4-dichloro-6-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol?
The InChIKey is MPGORHZGHHCNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3N3OS/c14-7-3-6(13(20)9(16)4-7)5-17-11-8(15)1-2-10-12(11)19-21-18-10/h1-4,17,20H,5H2.
What are the key properties of 2,4-dichloro-6-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol?
2,4-dichloro-6-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol has a molecular weight of 360.65 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol is sourced from PubChem (CID 65475594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).