[(2R)-1-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(6-fluoro-5-methyl-3-pyridinyl)carbamic acid

C27H22ClF2N5O4S — CID 155057727

IUPAC[(2R)-1-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(6-fluoro-5-methyl-3-pyridinyl)carbamic acid
SMILESCOc1cnc2c(-c3nc4c(Cl)c(F)c(OC[C@@H](C)N(C(=O)O)c5cnc(F)c(C)c5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C27H22ClF2N5O4S/c1-12-5-16(23-17(6-12)33-20(38-4)10-31-23)26-34-24-19(40-26)8-18(22(29)21(24)28)39-11-14(3)35(27(36)37)15-7-13(2)25(30)32-9-15/h5-10,14H,11H2,1-4H3,(H,36,37)/t14-/m1/s1
InChIKeyYSQBGADLNJOGEJ-CQSZACIVSA-N
MW586.02 g/mol
LogP6.81
Rot. Bonds7

About [(2R)-1-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(6-fluoro-5-methyl-3-pyridinyl)carbamic acid

[(2R)-1-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(6-fluoro-5-methyl-3-pyridinyl)carbamic acid (PubChem CID 155057727) has the molecular formula C27H22ClF2N5O4S and a molecular weight of 586.02 g/mol. Its IUPAC name is [(2R)-1-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(6-fluoro-5-methyl-3-pyridinyl)carbamic acid.

Molecular Properties

Compound Name[(2R)-1-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(6-fluoro-5-methyl-3-pyridinyl)carbamic acid
PubChem CID155057727
Molecular FormulaC27H22ClF2N5O4S
Molecular Weight586.02 g/mol
Exact Mass585.10
IUPAC Name[(2R)-1-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(6-fluoro-5-methyl-3-pyridinyl)carbamic acid
SMILESCOc1cnc2c(-c3nc4c(Cl)c(F)c(OC[C@@H](C)N(C(=O)O)c5cnc(F)c(C)c5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C27H22ClF2N5O4S/c1-12-5-16(23-17(6-12)33-20(38-4)10-31-23)26-34-24-19(40-26)8-18(22(29)21(24)28)39-11-14(3)35(27(36)37)15-7-13(2)25(30)32-9-15/h5-10,14H,11H2,1-4H3,(H,36,37)/t14-/m1/s1
InChIKeyYSQBGADLNJOGEJ-CQSZACIVSA-N
XLogP6.81
TPSA110.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.02
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(6-fluoro-5-methyl-3-pyridinyl)carbamic acid?
The IUPAC name of [(2R)-1-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(6-fluoro-5-methyl-3-pyridinyl)carbamic acid (CID 155057727) is [(2R)-1-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(6-fluoro-5-methyl-3-pyridinyl)carbamic acid.
What is the SMILES notation for [(2R)-1-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(6-fluoro-5-methyl-3-pyridinyl)carbamic acid?
The canonical SMILES for [(2R)-1-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(6-fluoro-5-methyl-3-pyridinyl)carbamic acid is COc1cnc2c(-c3nc4c(Cl)c(F)c(OC[C@@H](C)N(C(=O)O)c5cnc(F)c(C)c5)cc4s3)cc(C)cc2n1.
What is the InChIKey of [(2R)-1-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(6-fluoro-5-methyl-3-pyridinyl)carbamic acid?
The InChIKey is YSQBGADLNJOGEJ-CQSZACIVSA-N. The full InChI is InChI=1S/C27H22ClF2N5O4S/c1-12-5-16(23-17(6-12)33-20(38-4)10-31-23)26-34-24-19(40-26)8-18(22(29)21(24)28)39-11-14(3)35(27(36)37)15-7-13(2)25(30)32-9-15/h5-10,14H,11H2,1-4H3,(H,36,37)/t14-/m1/s1.
What are the key properties of [(2R)-1-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(6-fluoro-5-methyl-3-pyridinyl)carbamic acid?
[(2R)-1-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(6-fluoro-5-methyl-3-pyridinyl)carbamic acid has a molecular weight of 586.02 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(6-fluoro-5-methyl-3-pyridinyl)carbamic acid is sourced from PubChem (CID 155057727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).