[(2R,3S)-3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl]-(5-cyano-3-pyridinyl)carbamic acid

C27H20ClFN6O4S — CID 139508435

About [(2R,3S)-3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl]-(5-cyano-3-pyridinyl)carbamic acid

[(2R,3S)-3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl]-(5-cyano-3-pyridinyl)carbamic acid (PubChem CID 139508435) has the molecular formula C27H20ClFN6O4S and a molecular weight of 579.01 g/mol. Its IUPAC name is [(2R,3S)-3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl]-(5-cyano-3-pyridinyl)carbamic acid.

Molecular Properties

• Compound Name: [(2R,3S)-3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl]-(5-cyano-3-pyridinyl)carbamic acid
• PubChem CID: 139508435
• Molecular Formula: C27H20ClFN6O4S
• Molecular Weight: 579.01 g/mol
• Exact Mass: 578.09
• IUPAC Name: [(2R,3S)-3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl]-(5-cyano-3-pyridinyl)carbamic acid
• SMILES: COc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)N(C(=O)O)c5cncc(C#N)c5)cc4s3)cc(Cl)cc2n1
• InChI: InChI=1S/C27H20ClFN6O4S/c1-13(35(27(36)37)17-4-15(9-30)10-31-11-17)14(2)39-22-8-23-20(7-19(22)29)34-26(40-23)18-5-16(28)6-21-25(18)32-12-24(33-21)38-3/h4-8,10-14H,1-3H3,(H,36,37)/t13-,14+/m1/s1
• InChIKey: KWUYGURDRVJOSB-KGLIPLIRSA-N
• XLogP: 6.31
• TPSA: 134.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.01
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl]-(5-cyano-3-pyridinyl)carbamic acid?

The IUPAC name of [(2R,3S)-3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl]-(5-cyano-3-pyridinyl)carbamic acid (CID 139508435) is [(2R,3S)-3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl]-(5-cyano-3-pyridinyl)carbamic acid.

What is the SMILES notation for [(2R,3S)-3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl]-(5-cyano-3-pyridinyl)carbamic acid?

The canonical SMILES for [(2R,3S)-3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl]-(5-cyano-3-pyridinyl)carbamic acid is COc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)N(C(=O)O)c5cncc(C#N)c5)cc4s3)cc(Cl)cc2n1.

What is the InChIKey of [(2R,3S)-3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl]-(5-cyano-3-pyridinyl)carbamic acid?

The InChIKey is KWUYGURDRVJOSB-KGLIPLIRSA-N. The full InChI is InChI=1S/C27H20ClFN6O4S/c1-13(35(27(36)37)17-4-15(9-30)10-31-11-17)14(2)39-22-8-23-20(7-19(22)29)34-26(40-23)18-5-16(28)6-21-25(18)32-12-24(33-21)38-3/h4-8,10-14H,1-3H3,(H,36,37)/t13-,14+/m1/s1.

What are the key properties of [(2R,3S)-3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl]-(5-cyano-3-pyridinyl)carbamic acid?

[(2R,3S)-3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl]-(5-cyano-3-pyridinyl)carbamic acid has a molecular weight of 579.01 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl]-(5-cyano-3-pyridinyl)carbamic acid is sourced from PubChem (CID 139508435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).