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

C14H12ClN3OS — CID 65474238

IUPAC2-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CNc2c(Cl)ccc3nsnc23)c1
InChIInChI=1S/C14H12ClN3OS/c1-8-2-5-12(19)9(6-8)7-16-13-10(15)3-4-11-14(13)18-20-17-11/h2-6,16,19H,7H2,1H3
InChIKeyFFUBXRNTGOPGNX-UHFFFAOYSA-N
MW305.79 g/mol
LogP3.97
Rot. Bonds3

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

2-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]-4-methylphenol (PubChem CID 65474238) has the molecular formula C14H12ClN3OS and a molecular weight of 305.79 g/mol. Its IUPAC name is 2-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]-4-methylphenol
PubChem CID65474238
Molecular FormulaC14H12ClN3OS
Molecular Weight305.79 g/mol
Exact Mass305.04
IUPAC Name2-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CNc2c(Cl)ccc3nsnc23)c1
InChIInChI=1S/C14H12ClN3OS/c1-8-2-5-12(19)9(6-8)7-16-13-10(15)3-4-11-14(13)18-20-17-11/h2-6,16,19H,7H2,1H3
InChIKeyFFUBXRNTGOPGNX-UHFFFAOYSA-N
XLogP3.97
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 53.97
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-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]-4-methylphenol?
The IUPAC name of 2-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]-4-methylphenol (CID 65474238) is 2-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]-4-methylphenol.
What is the SMILES notation for 2-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]-4-methylphenol?
The canonical SMILES for 2-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]-4-methylphenol is Cc1ccc(O)c(CNc2c(Cl)ccc3nsnc23)c1.
What is the InChIKey of 2-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]-4-methylphenol?
The InChIKey is FFUBXRNTGOPGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3OS/c1-8-2-5-12(19)9(6-8)7-16-13-10(15)3-4-11-14(13)18-20-17-11/h2-6,16,19H,7H2,1H3.
What are the key properties of 2-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]-4-methylphenol?
2-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]-4-methylphenol has a molecular weight of 305.79 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]-4-methylphenol is sourced from PubChem (CID 65474238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).