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

C27H23ClFN5O5S — CID 134180941

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

[(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-(hydroxymethyl)pyrimidin-5-yl]carbamate (PubChem CID 134180941) has the molecular formula C27H23ClFN5O5S and a molecular weight of 584.03 g/mol. Its IUPAC name is [(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-(hydroxymethyl)pyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: [(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-(hydroxymethyl)pyrimidin-5-yl]carbamate
• PubChem CID: 134180941
• Molecular Formula: C27H23ClFN5O5S
• Molecular Weight: 584.03 g/mol
• Exact Mass: 583.11
• IUPAC Name: [(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-(hydroxymethyl)pyrimidin-5-yl]carbamate
• SMILES: COc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5cnc(CO)nc5)cc4s3)cc(Cl)cc2c1
• InChI: InChI=1S/C27H23ClFN5O5S/c1-13(14(2)39-27(36)33-17-9-30-24(12-35)31-10-17)38-22-8-23-21(7-20(22)29)34-26(40-23)19-6-16(28)4-15-5-18(37-3)11-32-25(15)19/h4-11,13-14,35H,12H2,1-3H3,(H,33,36)/t13-,14+/m0/s1
• InChIKey: OJYBLYPMTAUWEN-UONOGXRCSA-N
• XLogP: 6.00
• TPSA: 128.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.03
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-(hydroxymethyl)pyrimidin-5-yl]carbamate?

The IUPAC name of [(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-(hydroxymethyl)pyrimidin-5-yl]carbamate (CID 134180941) is [(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-(hydroxymethyl)pyrimidin-5-yl]carbamate.

What is the SMILES notation for [(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-(hydroxymethyl)pyrimidin-5-yl]carbamate?

The canonical SMILES for [(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-(hydroxymethyl)pyrimidin-5-yl]carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5cnc(CO)nc5)cc4s3)cc(Cl)cc2c1.

What is the InChIKey of [(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-(hydroxymethyl)pyrimidin-5-yl]carbamate?

The InChIKey is OJYBLYPMTAUWEN-UONOGXRCSA-N. The full InChI is InChI=1S/C27H23ClFN5O5S/c1-13(14(2)39-27(36)33-17-9-30-24(12-35)31-10-17)38-22-8-23-21(7-20(22)29)34-26(40-23)19-6-16(28)4-15-5-18(37-3)11-32-25(15)19/h4-11,13-14,35H,12H2,1-3H3,(H,33,36)/t13-,14+/m0/s1.

What are the key properties of [(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-(hydroxymethyl)pyrimidin-5-yl]carbamate?

[(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-(hydroxymethyl)pyrimidin-5-yl]carbamate has a molecular weight of 584.03 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-(hydroxymethyl)pyrimidin-5-yl]carbamate is sourced from PubChem (CID 134180941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).