2-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl formate

C22H16FN3O4S — CID 134181566

IUPAC2-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl formate
SMILESCOc1cnc2c(-c3nc4cc(F)c(OC(C)COC=O)cc4s3)cc(C#N)cc2c1
InChIInChI=1S/C22H16FN3O4S/c1-12(10-29-11-27)30-19-7-20-18(6-17(19)23)26-22(31-20)16-4-13(8-24)3-14-5-15(28-2)9-25-21(14)16/h3-7,9,11-12H,10H2,1-2H3
InChIKeyMPJJCAZOTQUJNA-UHFFFAOYSA-N
MW437.45 g/mol
LogP4.47
Rot. Bonds7

About 2-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl formate

2-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl formate (PubChem CID 134181566) has the molecular formula C22H16FN3O4S and a molecular weight of 437.45 g/mol. Its IUPAC name is 2-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl formate.

Molecular Properties

Compound Name2-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl formate
PubChem CID134181566
Molecular FormulaC22H16FN3O4S
Molecular Weight437.45 g/mol
Exact Mass437.08
IUPAC Name2-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl formate
SMILESCOc1cnc2c(-c3nc4cc(F)c(OC(C)COC=O)cc4s3)cc(C#N)cc2c1
InChIInChI=1S/C22H16FN3O4S/c1-12(10-29-11-27)30-19-7-20-18(6-17(19)23)26-22(31-20)16-4-13(8-24)3-14-5-15(28-2)9-25-21(14)16/h3-7,9,11-12H,10H2,1-2H3
InChIKeyMPJJCAZOTQUJNA-UHFFFAOYSA-N
XLogP4.47
TPSA94.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl formate?
The IUPAC name of 2-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl formate (CID 134181566) is 2-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl formate.
What is the SMILES notation for 2-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl formate?
The canonical SMILES for 2-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl formate is COc1cnc2c(-c3nc4cc(F)c(OC(C)COC=O)cc4s3)cc(C#N)cc2c1.
What is the InChIKey of 2-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl formate?
The InChIKey is MPJJCAZOTQUJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O4S/c1-12(10-29-11-27)30-19-7-20-18(6-17(19)23)26-22(31-20)16-4-13(8-24)3-14-5-15(28-2)9-25-21(14)16/h3-7,9,11-12H,10H2,1-2H3.
What are the key properties of 2-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl formate?
2-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl formate has a molecular weight of 437.45 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl formate is sourced from PubChem (CID 134181566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).