2-[4-(aminomethyl)phenyl]-6-fluoro-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol

C18H15FN2O2S — CID 174390478

IUPAC2-[4-(aminomethyl)phenyl]-6-fluoro-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol
SMILESNCc1ccc(-c2nc3c(s2)C(O)c2ccc(F)cc2C3O)cc1
InChIInChI=1S/C18H15FN2O2S/c19-11-5-6-12-13(7-11)15(22)14-17(16(12)23)24-18(21-14)10-3-1-9(8-20)2-4-10/h1-7,15-16,22-23H,8,20H2
InChIKeyNKJLYUOPLVDJIQ-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.88
Rot. Bonds2

About 2-[4-(aminomethyl)phenyl]-6-fluoro-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol

2-[4-(aminomethyl)phenyl]-6-fluoro-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol (PubChem CID 174390478) has the molecular formula C18H15FN2O2S and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[4-(aminomethyl)phenyl]-6-fluoro-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol.

Molecular Properties

Compound Name2-[4-(aminomethyl)phenyl]-6-fluoro-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol
PubChem CID174390478
Molecular FormulaC18H15FN2O2S
Molecular Weight342.40 g/mol
Exact Mass342.08
IUPAC Name2-[4-(aminomethyl)phenyl]-6-fluoro-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol
SMILESNCc1ccc(-c2nc3c(s2)C(O)c2ccc(F)cc2C3O)cc1
InChIInChI=1S/C18H15FN2O2S/c19-11-5-6-12-13(7-11)15(22)14-17(16(12)23)24-18(21-14)10-3-1-9(8-20)2-4-10/h1-7,15-16,22-23H,8,20H2
InChIKeyNKJLYUOPLVDJIQ-UHFFFAOYSA-N
XLogP2.88
TPSA79.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)phenyl]-6-fluoro-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol?
The IUPAC name of 2-[4-(aminomethyl)phenyl]-6-fluoro-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol (CID 174390478) is 2-[4-(aminomethyl)phenyl]-6-fluoro-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol.
What is the SMILES notation for 2-[4-(aminomethyl)phenyl]-6-fluoro-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol?
The canonical SMILES for 2-[4-(aminomethyl)phenyl]-6-fluoro-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol is NCc1ccc(-c2nc3c(s2)C(O)c2ccc(F)cc2C3O)cc1.
What is the InChIKey of 2-[4-(aminomethyl)phenyl]-6-fluoro-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol?
The InChIKey is NKJLYUOPLVDJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O2S/c19-11-5-6-12-13(7-11)15(22)14-17(16(12)23)24-18(21-14)10-3-1-9(8-20)2-4-10/h1-7,15-16,22-23H,8,20H2.
What are the key properties of 2-[4-(aminomethyl)phenyl]-6-fluoro-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol?
2-[4-(aminomethyl)phenyl]-6-fluoro-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol has a molecular weight of 342.40 g/mol, XLogP of 2.88, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)phenyl]-6-fluoro-4,9-dihydrobenzo[f][1,3]benzothiazole-4,9-diol is sourced from PubChem (CID 174390478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).