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

C29H25ClFN5O5S — CID 160512539

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

[(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(3-hydroxypropyl)pyrimidin-5-yl]carbamate (PubChem CID 160512539) has the molecular formula C29H25ClFN5O5S and a molecular weight of 610.07 g/mol. Its IUPAC name is [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(3-hydroxypropyl)pyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(3-hydroxypropyl)pyrimidin-5-yl]carbamate
• PubChem CID: 160512539
• Molecular Formula: C29H25ClFN5O5S
• Molecular Weight: 610.07 g/mol
• Exact Mass: 609.12
• IUPAC Name: [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(3-hydroxypropyl)pyrimidin-5-yl]carbamate
• SMILES: COc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CC[C@@H]5OC(=O)Nc5cnc(CCCO)nc5)cc4s3)cc(Cl)cc2c1
• InChI: InChI=1S/C29H25ClFN5O5S/c1-39-18-8-15-7-16(30)9-19(27(15)34-14-18)28-36-21-10-20(31)24(11-25(21)42-28)40-22-4-5-23(22)41-29(38)35-17-12-32-26(33-13-17)3-2-6-37/h7-14,22-23,37H,2-6H2,1H3,(H,35,38)/t22-,23+/m1/s1
• InChIKey: QRFDQWIGHUWBEC-PKTZIBPZSA-N
• XLogP: 6.19
• TPSA: 128.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.07
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(3-hydroxypropyl)pyrimidin-5-yl]carbamate (CID 160512539) is [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(3-hydroxypropyl)pyrimidin-5-yl]carbamate.

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

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

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

The InChIKey is QRFDQWIGHUWBEC-PKTZIBPZSA-N. The full InChI is InChI=1S/C29H25ClFN5O5S/c1-39-18-8-15-7-16(30)9-19(27(15)34-14-18)28-36-21-10-20(31)24(11-25(21)42-28)40-22-4-5-23(22)41-29(38)35-17-12-32-26(33-13-17)3-2-6-37/h7-14,22-23,37H,2-6H2,1H3,(H,35,38)/t22-,23+/m1/s1.

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

[(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(3-hydroxypropyl)pyrimidin-5-yl]carbamate has a molecular weight of 610.07 g/mol, XLogP of 6.19, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(3-hydroxypropyl)pyrimidin-5-yl]carbamate is sourced from PubChem (CID 160512539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).