methyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate

C21H15FN2O2S — CID 58270607

IUPACmethyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)cc1
InChIInChI=1S/C21H15FN2O2S/c1-26-20(25)15-4-2-13(3-5-15)14-6-9-17(10-7-14)23-21-24-18-11-8-16(22)12-19(18)27-21/h2-12H,1H3,(H,23,24)
InChIKeyNQVVFSODMPSXAN-UHFFFAOYSA-N
MW378.43 g/mol
LogP5.63
Rot. Bonds4

About methyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate

methyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate (PubChem CID 58270607) has the molecular formula C21H15FN2O2S and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate
PubChem CID58270607
Molecular FormulaC21H15FN2O2S
Molecular Weight378.43 g/mol
Exact Mass378.08
IUPAC Namemethyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)cc1
InChIInChI=1S/C21H15FN2O2S/c1-26-20(25)15-4-2-13(3-5-15)14-6-9-17(10-7-14)23-21-24-18-11-8-16(22)12-19(18)27-21/h2-12H,1H3,(H,23,24)
InChIKeyNQVVFSODMPSXAN-UHFFFAOYSA-N
XLogP5.63
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate (CID 58270607) is methyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)cc1.
What is the InChIKey of methyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate?
The InChIKey is NQVVFSODMPSXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O2S/c1-26-20(25)15-4-2-13(3-5-15)14-6-9-17(10-7-14)23-21-24-18-11-8-16(22)12-19(18)27-21/h2-12H,1H3,(H,23,24).
What are the key properties of methyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate?
methyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate has a molecular weight of 378.43 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate is sourced from PubChem (CID 58270607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).