[(7R)-2-(6-chloro-3-ethoxyquinolin-8-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate

C27H21ClFN5O4S — CID 134174943

About [(7R)-2-(6-chloro-3-ethoxyquinolin-8-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate

[(7R)-2-(6-chloro-3-ethoxyquinolin-8-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate (PubChem CID 134174943) has the molecular formula C27H21ClFN5O4S and a molecular weight of 566.01 g/mol. Its IUPAC name is [(7R)-2-(6-chloro-3-ethoxyquinolin-8-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate.

Molecular Properties

• Compound Name: [(7R)-2-(6-chloro-3-ethoxyquinolin-8-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate
• PubChem CID: 134174943
• Molecular Formula: C27H21ClFN5O4S
• Molecular Weight: 566.01 g/mol
• Exact Mass: 565.10
• IUPAC Name: [(7R)-2-(6-chloro-3-ethoxyquinolin-8-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate
• SMILES: CCOc1cnc2c(-c3nc4cc(F)c5c(c4s3)C[C@H](COC(=O)Nc3cnc(C)nc3)O5)cc(Cl)cc2c1
• InChI: InChI=1S/C27H21ClFN5O4S/c1-3-36-17-5-14-4-15(28)6-19(23(14)32-11-17)26-34-22-8-21(29)24-20(25(22)39-26)7-18(38-24)12-37-27(35)33-16-9-30-13(2)31-10-16/h4-6,8-11,18H,3,7,12H2,1-2H3,(H,33,35)/t18-/m1/s1
• InChIKey: ASXFSDSYVLHWNQ-GOSISDBHSA-N
• XLogP: 6.35
• TPSA: 108.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.01
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(7R)-2-(6-chloro-3-ethoxyquinolin-8-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate?

The IUPAC name of [(7R)-2-(6-chloro-3-ethoxyquinolin-8-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate (CID 134174943) is [(7R)-2-(6-chloro-3-ethoxyquinolin-8-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate.

What is the SMILES notation for [(7R)-2-(6-chloro-3-ethoxyquinolin-8-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate?

The canonical SMILES for [(7R)-2-(6-chloro-3-ethoxyquinolin-8-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate is CCOc1cnc2c(-c3nc4cc(F)c5c(c4s3)C[C@H](COC(=O)Nc3cnc(C)nc3)O5)cc(Cl)cc2c1.

What is the InChIKey of [(7R)-2-(6-chloro-3-ethoxyquinolin-8-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate?

The InChIKey is ASXFSDSYVLHWNQ-GOSISDBHSA-N. The full InChI is InChI=1S/C27H21ClFN5O4S/c1-3-36-17-5-14-4-15(28)6-19(23(14)32-11-17)26-34-22-8-21(29)24-20(25(22)39-26)7-18(38-24)12-37-27(35)33-16-9-30-13(2)31-10-16/h4-6,8-11,18H,3,7,12H2,1-2H3,(H,33,35)/t18-/m1/s1.

What are the key properties of [(7R)-2-(6-chloro-3-ethoxyquinolin-8-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate?

[(7R)-2-(6-chloro-3-ethoxyquinolin-8-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate has a molecular weight of 566.01 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R)-2-(6-chloro-3-ethoxyquinolin-8-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate is sourced from PubChem (CID 134174943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).