2-[[4-chloro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]oxy]ethanol

C21H20ClN3O3S — CID 134181532

IUPAC2-[[4-chloro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]oxy]ethanol
SMILESCOCc1cnc2c(-c3nc4c(Cl)c(C)c(OCCO)cc4s3)cc(C)cc2n1
InChIInChI=1S/C21H20ClN3O3S/c1-11-6-14(19-15(7-11)24-13(9-23-19)10-27-3)21-25-20-17(29-21)8-16(28-5-4-26)12(2)18(20)22/h6-9,26H,4-5,10H2,1-3H3
InChIKeyGREIWOCWDMXPLG-UHFFFAOYSA-N
MW429.93 g/mol
LogP4.69
Rot. Bonds6

About 2-[[4-chloro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]oxy]ethanol

2-[[4-chloro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]oxy]ethanol (PubChem CID 134181532) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is 2-[[4-chloro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]oxy]ethanol.

Molecular Properties

Compound Name2-[[4-chloro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]oxy]ethanol
PubChem CID134181532
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Name2-[[4-chloro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]oxy]ethanol
SMILESCOCc1cnc2c(-c3nc4c(Cl)c(C)c(OCCO)cc4s3)cc(C)cc2n1
InChIInChI=1S/C21H20ClN3O3S/c1-11-6-14(19-15(7-11)24-13(9-23-19)10-27-3)21-25-20-17(29-21)8-16(28-5-4-26)12(2)18(20)22/h6-9,26H,4-5,10H2,1-3H3
InChIKeyGREIWOCWDMXPLG-UHFFFAOYSA-N
XLogP4.69
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]oxy]ethanol?
The IUPAC name of 2-[[4-chloro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]oxy]ethanol (CID 134181532) is 2-[[4-chloro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]oxy]ethanol.
What is the SMILES notation for 2-[[4-chloro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]oxy]ethanol?
The canonical SMILES for 2-[[4-chloro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]oxy]ethanol is COCc1cnc2c(-c3nc4c(Cl)c(C)c(OCCO)cc4s3)cc(C)cc2n1.
What is the InChIKey of 2-[[4-chloro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]oxy]ethanol?
The InChIKey is GREIWOCWDMXPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-11-6-14(19-15(7-11)24-13(9-23-19)10-27-3)21-25-20-17(29-21)8-16(28-5-4-26)12(2)18(20)22/h6-9,26H,4-5,10H2,1-3H3.
What are the key properties of 2-[[4-chloro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]oxy]ethanol?
2-[[4-chloro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]oxy]ethanol has a molecular weight of 429.93 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]oxy]ethanol is sourced from PubChem (CID 134181532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).