cis-(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutan-1-ol

C21H18FN3O3S — CID 134182078

IUPACcis-(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutan-1-ol
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC[C@H]5O)cc4s3)cc(C)cc2n1
InChIInChI=1S/C21H18FN3O3S/c1-10-5-11(20-14(6-10)24-19(27-2)9-23-20)21-25-13-7-12(22)17(8-18(13)29-21)28-16-4-3-15(16)26/h5-9,15-16,26H,3-4H2,1-2H3/t15-,16+/m1/s1
InChIKeyYKWJWGNFNAHQGK-CVEARBPZSA-N
MW411.46 g/mol
LogP4.26
Rot. Bonds4

About cis-(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutan-1-ol

cis-(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutan-1-ol (PubChem CID 134182078) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutan-1-ol.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutan-1-ol
PubChem CID134182078
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Namecis-(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutan-1-ol
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC[C@H]5O)cc4s3)cc(C)cc2n1
InChIInChI=1S/C21H18FN3O3S/c1-10-5-11(20-14(6-10)24-19(27-2)9-23-20)21-25-13-7-12(22)17(8-18(13)29-21)28-16-4-3-15(16)26/h5-9,15-16,26H,3-4H2,1-2H3/t15-,16+/m1/s1
InChIKeyYKWJWGNFNAHQGK-CVEARBPZSA-N
XLogP4.26
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutan-1-ol?
The IUPAC name of cis-(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutan-1-ol (CID 134182078) is cis-(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutan-1-ol.
What is the SMILES notation for cis-(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutan-1-ol?
The canonical SMILES for cis-(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutan-1-ol is COc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC[C@H]5O)cc4s3)cc(C)cc2n1.
What is the InChIKey of cis-(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutan-1-ol?
The InChIKey is YKWJWGNFNAHQGK-CVEARBPZSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-10-5-11(20-14(6-10)24-19(27-2)9-23-20)21-25-13-7-12(22)17(8-18(13)29-21)28-16-4-3-15(16)26/h5-9,15-16,26H,3-4H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutan-1-ol?
cis-(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutan-1-ol has a molecular weight of 411.46 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutan-1-ol is sourced from PubChem (CID 134182078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).