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

C21H13F3N2O2S — CID 59385240

IUPACmethyl 2-fluoro-4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)c(F)c2)cc1F
InChIInChI=1S/C21H13F3N2O2S/c1-28-20(27)14-5-2-11(8-15(14)23)12-3-6-17(16(24)9-12)25-21-26-18-7-4-13(22)10-19(18)29-21/h2-10H,1H3,(H,25,26)
InChIKeyKMBVCKBCFZDCCM-UHFFFAOYSA-N
MW414.41 g/mol
LogP5.91
Rot. Bonds4

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

methyl 2-fluoro-4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate (PubChem CID 59385240) has the molecular formula C21H13F3N2O2S and a molecular weight of 414.41 g/mol. Its IUPAC name is methyl 2-fluoro-4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate
PubChem CID59385240
Molecular FormulaC21H13F3N2O2S
Molecular Weight414.41 g/mol
Exact Mass414.06
IUPAC Namemethyl 2-fluoro-4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)c(F)c2)cc1F
InChIInChI=1S/C21H13F3N2O2S/c1-28-20(27)14-5-2-11(8-15(14)23)12-3-6-17(16(24)9-12)25-21-26-18-7-4-13(22)10-19(18)29-21/h2-10H,1H3,(H,25,26)
InChIKeyKMBVCKBCFZDCCM-UHFFFAOYSA-N
XLogP5.91
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.41
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate (CID 59385240) is methyl 2-fluoro-4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate?
The canonical SMILES for methyl 2-fluoro-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)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate?
The InChIKey is KMBVCKBCFZDCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O2S/c1-28-20(27)14-5-2-11(8-15(14)23)12-3-6-17(16(24)9-12)25-21-26-18-7-4-13(22)10-19(18)29-21/h2-10H,1H3,(H,25,26).
What are the key properties of methyl 2-fluoro-4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate?
methyl 2-fluoro-4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate has a molecular weight of 414.41 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoate is sourced from PubChem (CID 59385240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).