[(2R,3S)-3-[[4-chloro-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(5-fluoro-3-pyridinyl)carbamate

C27H20Cl2F2N4O4S — CID 139522567

About [(2R,3S)-3-[[4-chloro-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(5-fluoro-3-pyridinyl)carbamate

[(2R,3S)-3-[[4-chloro-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(5-fluoro-3-pyridinyl)carbamate (PubChem CID 139522567) has the molecular formula C27H20Cl2F2N4O4S and a molecular weight of 605.45 g/mol. Its IUPAC name is [(2R,3S)-3-[[4-chloro-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(5-fluoro-3-pyridinyl)carbamate.

Molecular Properties

• Compound Name: [(2R,3S)-3-[[4-chloro-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(5-fluoro-3-pyridinyl)carbamate
• PubChem CID: 139522567
• Molecular Formula: C27H20Cl2F2N4O4S
• Molecular Weight: 605.45 g/mol
• Exact Mass: 604.06
• IUPAC Name: [(2R,3S)-3-[[4-chloro-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(5-fluoro-3-pyridinyl)carbamate
• SMILES: COc1cnc2c(-c3nc4c(Cl)c(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5cncc(F)c5)cc4s3)cc(Cl)cc2c1
• InChI: InChI=1S/C27H20Cl2F2N4O4S/c1-12(13(2)39-27(36)34-17-7-16(30)9-32-10-17)38-20-8-21-25(22(29)23(20)31)35-26(40-21)19-6-15(28)4-14-5-18(37-3)11-33-24(14)19/h4-13H,1-3H3,(H,34,36)/t12-,13+/m0/s1
• InChIKey: HZWZIUSDSNHGLZ-QWHCGFSZSA-N
• XLogP: 7.90
• TPSA: 95.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.45
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[4-chloro-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(5-fluoro-3-pyridinyl)carbamate?

The IUPAC name of [(2R,3S)-3-[[4-chloro-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(5-fluoro-3-pyridinyl)carbamate (CID 139522567) is [(2R,3S)-3-[[4-chloro-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(5-fluoro-3-pyridinyl)carbamate.

What is the SMILES notation for [(2R,3S)-3-[[4-chloro-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(5-fluoro-3-pyridinyl)carbamate?

The canonical SMILES for [(2R,3S)-3-[[4-chloro-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(5-fluoro-3-pyridinyl)carbamate is COc1cnc2c(-c3nc4c(Cl)c(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5cncc(F)c5)cc4s3)cc(Cl)cc2c1.

What is the InChIKey of [(2R,3S)-3-[[4-chloro-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(5-fluoro-3-pyridinyl)carbamate?

The InChIKey is HZWZIUSDSNHGLZ-QWHCGFSZSA-N. The full InChI is InChI=1S/C27H20Cl2F2N4O4S/c1-12(13(2)39-27(36)34-17-7-16(30)9-32-10-17)38-20-8-21-25(22(29)23(20)31)35-26(40-21)19-6-15(28)4-14-5-18(37-3)11-33-24(14)19/h4-13H,1-3H3,(H,34,36)/t12-,13+/m0/s1.

What are the key properties of [(2R,3S)-3-[[4-chloro-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(5-fluoro-3-pyridinyl)carbamate?

[(2R,3S)-3-[[4-chloro-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(5-fluoro-3-pyridinyl)carbamate has a molecular weight of 605.45 g/mol, XLogP of 7.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[[4-chloro-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(5-fluoro-3-pyridinyl)carbamate is sourced from PubChem (CID 139522567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).