[(2R,3S)-3-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate

C28H23FN6O4S — CID 134181564

IUPAC[(2R,3S)-3-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5cnc(C)nc5)cc4s3)cc(C#N)cc2c1
InChIInChI=1S/C28H23FN6O4S/c1-14(15(2)39-28(36)34-19-11-31-16(3)32-12-19)38-24-9-25-23(8-22(24)29)35-27(40-25)21-6-17(10-30)5-18-7-20(37-4)13-33-26(18)21/h5-9,11-15H,1-4H3,(H,34,36)/t14-,15+/m0/s1
InChIKeyZSQQFSXYAPHDLM-LSDHHAIUSA-N
MW558.60 g/mol
LogP6.03
Rot. Bonds7

About [(2R,3S)-3-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate

[(2R,3S)-3-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate (PubChem CID 134181564) has the molecular formula C28H23FN6O4S and a molecular weight of 558.60 g/mol. Its IUPAC name is [(2R,3S)-3-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate.

Molecular Properties

Compound Name[(2R,3S)-3-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate
PubChem CID134181564
Molecular FormulaC28H23FN6O4S
Molecular Weight558.60 g/mol
Exact Mass558.15
IUPAC Name[(2R,3S)-3-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5cnc(C)nc5)cc4s3)cc(C#N)cc2c1
InChIInChI=1S/C28H23FN6O4S/c1-14(15(2)39-28(36)34-19-11-31-16(3)32-12-19)38-24-9-25-23(8-22(24)29)35-27(40-25)21-6-17(10-30)5-18-7-20(37-4)13-33-26(18)21/h5-9,11-15H,1-4H3,(H,34,36)/t14-,15+/m0/s1
InChIKeyZSQQFSXYAPHDLM-LSDHHAIUSA-N
XLogP6.03
TPSA132.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.60
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S)-3-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate?
The IUPAC name of [(2R,3S)-3-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate (CID 134181564) is [(2R,3S)-3-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate.
What is the SMILES notation for [(2R,3S)-3-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate?
The canonical SMILES for [(2R,3S)-3-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5cnc(C)nc5)cc4s3)cc(C#N)cc2c1.
What is the InChIKey of [(2R,3S)-3-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate?
The InChIKey is ZSQQFSXYAPHDLM-LSDHHAIUSA-N. The full InChI is InChI=1S/C28H23FN6O4S/c1-14(15(2)39-28(36)34-19-11-31-16(3)32-12-19)38-24-9-25-23(8-22(24)29)35-27(40-25)21-6-17(10-30)5-18-7-20(37-4)13-33-26(18)21/h5-9,11-15H,1-4H3,(H,34,36)/t14-,15+/m0/s1.
What are the key properties of [(2R,3S)-3-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate?
[(2R,3S)-3-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate has a molecular weight of 558.60 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[[2-(6-cyano-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate is sourced from PubChem (CID 134181564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).