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

C21H14F2N2O2S — CID 59385244

IUPACmethyl 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)c(F)c2)cc1
InChIInChI=1S/C21H14F2N2O2S/c1-27-20(26)13-4-2-12(3-5-13)14-6-8-17(16(23)10-14)24-21-25-18-9-7-15(22)11-19(18)28-21/h2-11H,1H3,(H,24,25)
InChIKeyOBRLQRGDEMXMER-UHFFFAOYSA-N
MW396.42 g/mol
LogP5.77
Rot. Bonds4

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

methyl 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate (PubChem CID 59385244) has the molecular formula C21H14F2N2O2S and a molecular weight of 396.42 g/mol. Its IUPAC name is methyl 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate
PubChem CID59385244
Molecular FormulaC21H14F2N2O2S
Molecular Weight396.42 g/mol
Exact Mass396.07
IUPAC Namemethyl 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)c(F)c2)cc1
InChIInChI=1S/C21H14F2N2O2S/c1-27-20(26)13-4-2-12(3-5-13)14-6-8-17(16(23)10-14)24-21-25-18-9-7-15(22)11-19(18)28-21/h2-11H,1H3,(H,24,25)
InChIKeyOBRLQRGDEMXMER-UHFFFAOYSA-N
XLogP5.77
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.42
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate?
The IUPAC name of methyl 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate (CID 59385244) is methyl 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate.
What is the SMILES notation for methyl 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate?
The canonical SMILES for methyl 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)c(F)c2)cc1.
What is the InChIKey of methyl 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate?
The InChIKey is OBRLQRGDEMXMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N2O2S/c1-27-20(26)13-4-2-12(3-5-13)14-6-8-17(16(23)10-14)24-21-25-18-9-7-15(22)11-19(18)28-21/h2-11H,1H3,(H,24,25).
What are the key properties of methyl 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate?
methyl 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate has a molecular weight of 396.42 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate is sourced from PubChem (CID 59385244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).