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

C27H21ClFN5O4S — CID 139548276

IUPAC[(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(2-methylpyrimidin-5-yl)carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CC[C@@H]5OC(=O)Nc5cnc(C)nc5)cc4s3)cc(Cl)cc2c1
InChIInChI=1S/C27H21ClFN5O4S/c1-13-30-10-16(11-31-13)33-27(35)38-22-4-3-21(22)37-23-9-24-20(8-19(23)29)34-26(39-24)18-7-15(28)5-14-6-17(36-2)12-32-25(14)18/h5-12,21-22H,3-4H2,1-2H3,(H,33,35)/t21-,22+/m1/s1
InChIKeyBZFUHYULAVPKIL-YADHBBJMSA-N
MW566.01 g/mol
LogP6.57
Rot. Bonds6

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

[(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(2-methylpyrimidin-5-yl)carbamate (PubChem CID 139548276) has the molecular formula C27H21ClFN5O4S and a molecular weight of 566.01 g/mol. Its IUPAC name is [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(2-methylpyrimidin-5-yl)carbamate.

Molecular Properties

Compound Name[(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(2-methylpyrimidin-5-yl)carbamate
PubChem CID139548276
Molecular FormulaC27H21ClFN5O4S
Molecular Weight566.01 g/mol
Exact Mass565.10
IUPAC Name[(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(2-methylpyrimidin-5-yl)carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CC[C@@H]5OC(=O)Nc5cnc(C)nc5)cc4s3)cc(Cl)cc2c1
InChIInChI=1S/C27H21ClFN5O4S/c1-13-30-10-16(11-31-13)33-27(35)38-22-4-3-21(22)37-23-9-24-20(8-19(23)29)34-26(39-24)18-7-15(28)5-14-6-17(36-2)12-32-25(14)18/h5-12,21-22H,3-4H2,1-2H3,(H,33,35)/t21-,22+/m1/s1
InChIKeyBZFUHYULAVPKIL-YADHBBJMSA-N
XLogP6.57
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.01
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(2-methylpyrimidin-5-yl)carbamate?
The IUPAC name of [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(2-methylpyrimidin-5-yl)carbamate (CID 139548276) is [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(2-methylpyrimidin-5-yl)carbamate.
What is the SMILES notation for [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(2-methylpyrimidin-5-yl)carbamate?
The canonical SMILES for [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(2-methylpyrimidin-5-yl)carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CC[C@@H]5OC(=O)Nc5cnc(C)nc5)cc4s3)cc(Cl)cc2c1.
What is the InChIKey of [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(2-methylpyrimidin-5-yl)carbamate?
The InChIKey is BZFUHYULAVPKIL-YADHBBJMSA-N. The full InChI is InChI=1S/C27H21ClFN5O4S/c1-13-30-10-16(11-31-13)33-27(35)38-22-4-3-21(22)37-23-9-24-20(8-19(23)29)34-26(39-24)18-7-15(28)5-14-6-17(36-2)12-32-25(14)18/h5-12,21-22H,3-4H2,1-2H3,(H,33,35)/t21-,22+/m1/s1.
What are the key properties of [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(2-methylpyrimidin-5-yl)carbamate?
[(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(2-methylpyrimidin-5-yl)carbamate has a molecular weight of 566.01 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(2-methylpyrimidin-5-yl)carbamate is sourced from PubChem (CID 139548276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).