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

C26H19ClFN5O4S — CID 134175255

About [(7R)-2-(6-chloro-3-methoxyquinolin-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-methoxyquinolin-8-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate (PubChem CID 134175255) has the molecular formula C26H19ClFN5O4S and a molecular weight of 551.99 g/mol. Its IUPAC name is [(7R)-2-(6-chloro-3-methoxyquinolin-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-methoxyquinolin-8-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate
• PubChem CID: 134175255
• Molecular Formula: C26H19ClFN5O4S
• Molecular Weight: 551.99 g/mol
• Exact Mass: 551.08
• IUPAC Name: [(7R)-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate
• SMILES: COc1cnc2c(-c3nc4cc(F)c5c(c4s3)C[C@H](COC(=O)Nc3cnc(C)nc3)O5)cc(Cl)cc2c1
• InChI: InChI=1S/C26H19ClFN5O4S/c1-12-29-8-15(9-30-12)32-26(34)36-11-17-6-19-23(37-17)20(28)7-21-24(19)38-25(33-21)18-5-14(27)3-13-4-16(35-2)10-31-22(13)18/h3-5,7-10,17H,6,11H2,1-2H3,(H,32,34)/t17-/m1/s1
• InChIKey: NLAQZBHRPVKYSP-QGZVFWFLSA-N
• XLogP: 5.96
• TPSA: 108.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.99
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(7R)-2-(6-chloro-3-methoxyquinolin-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-methoxyquinolin-8-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate (CID 134175255) is [(7R)-2-(6-chloro-3-methoxyquinolin-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-methoxyquinolin-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-methoxyquinolin-8-yl)-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate is COc1cnc2c(-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-methoxyquinolin-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 NLAQZBHRPVKYSP-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H19ClFN5O4S/c1-12-29-8-15(9-30-12)32-26(34)36-11-17-6-19-23(37-17)20(28)7-21-24(19)38-25(33-21)18-5-14(27)3-13-4-16(35-2)10-31-22(13)18/h3-5,7-10,17H,6,11H2,1-2H3,(H,32,34)/t17-/m1/s1.

What are the key properties of [(7R)-2-(6-chloro-3-methoxyquinolin-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-methoxyquinolin-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 551.99 g/mol, XLogP of 5.96, 5 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-methoxyquinolin-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 134175255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).