[(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(1-methylindol-5-yl)carbamic acid

C30H26FN5O4S — CID 155057734

About [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(1-methylindol-5-yl)carbamic acid

[(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(1-methylindol-5-yl)carbamic acid (PubChem CID 155057734) has the molecular formula C30H26FN5O4S and a molecular weight of 571.63 g/mol. Its IUPAC name is [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(1-methylindol-5-yl)carbamic acid.

Molecular Properties

• Compound Name: [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(1-methylindol-5-yl)carbamic acid
• PubChem CID: 155057734
• Molecular Formula: C30H26FN5O4S
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.17
• IUPAC Name: [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(1-methylindol-5-yl)carbamic acid
• SMILES: COc1cnc2c(-c3nc4cc(F)c(OC[C@@H](C)N(C(=O)O)c5ccc6c(ccn6C)c5)cc4s3)cc(C)cc2n1
• InChI: InChI=1S/C30H26FN5O4S/c1-16-9-20(28-23(10-16)33-27(39-4)14-32-28)29-34-22-12-21(31)25(13-26(22)41-29)40-15-17(2)36(30(37)38)19-5-6-24-18(11-19)7-8-35(24)3/h5-14,17H,15H2,1-4H3,(H,37,38)/t17-/m1/s1
• InChIKey: NVGLBYJFGFNEBT-QGZVFWFLSA-N
• XLogP: 6.81
• TPSA: 102.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(1-methylindol-5-yl)carbamic acid?

The IUPAC name of [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(1-methylindol-5-yl)carbamic acid (CID 155057734) is [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(1-methylindol-5-yl)carbamic acid.

What is the SMILES notation for [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(1-methylindol-5-yl)carbamic acid?

The canonical SMILES for [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(1-methylindol-5-yl)carbamic acid is COc1cnc2c(-c3nc4cc(F)c(OC[C@@H](C)N(C(=O)O)c5ccc6c(ccn6C)c5)cc4s3)cc(C)cc2n1.

What is the InChIKey of [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(1-methylindol-5-yl)carbamic acid?

The InChIKey is NVGLBYJFGFNEBT-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H26FN5O4S/c1-16-9-20(28-23(10-16)33-27(39-4)14-32-28)29-34-22-12-21(31)25(13-26(22)41-29)40-15-17(2)36(30(37)38)19-5-6-24-18(11-19)7-8-35(24)3/h5-14,17H,15H2,1-4H3,(H,37,38)/t17-/m1/s1.

What are the key properties of [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(1-methylindol-5-yl)carbamic acid?

[(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(1-methylindol-5-yl)carbamic acid has a molecular weight of 571.63 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(1-methylindol-5-yl)carbamic acid is sourced from PubChem (CID 155057734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).