2,2,2-trifluoro-1-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]ethanol

C20H16F3N3O3S — CID 134181452

IUPAC2,2,2-trifluoro-1-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]ethanol
SMILESCOc1cc(C(O)C(F)(F)F)c2nc(-c3cc(C)cc4nc(OC)cnc34)sc2c1
InChIInChI=1S/C20H16F3N3O3S/c1-9-4-12(16-13(5-9)25-15(29-3)8-24-16)19-26-17-11(18(27)20(21,22)23)6-10(28-2)7-14(17)30-19/h4-8,18,27H,1-3H3
InChIKeyKRYHAUGWRXUQOS-UHFFFAOYSA-N
MW435.43 g/mol
LogP4.83
Rot. Bonds4

About 2,2,2-trifluoro-1-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]ethanol

2,2,2-trifluoro-1-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]ethanol (PubChem CID 134181452) has the molecular formula C20H16F3N3O3S and a molecular weight of 435.43 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]ethanol
PubChem CID134181452
Molecular FormulaC20H16F3N3O3S
Molecular Weight435.43 g/mol
Exact Mass435.09
IUPAC Name2,2,2-trifluoro-1-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]ethanol
SMILESCOc1cc(C(O)C(F)(F)F)c2nc(-c3cc(C)cc4nc(OC)cnc34)sc2c1
InChIInChI=1S/C20H16F3N3O3S/c1-9-4-12(16-13(5-9)25-15(29-3)8-24-16)19-26-17-11(18(27)20(21,22)23)6-10(28-2)7-14(17)30-19/h4-8,18,27H,1-3H3
InChIKeyKRYHAUGWRXUQOS-UHFFFAOYSA-N
XLogP4.83
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,2,2-trifluoro-1-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]-(1-methylcyclohexyl)methanol
CID 139508424
(1-methoxycyclobutyl)-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]methanol
CID 139508381
1-[hydroxy-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]methyl]cyclobutane-1-carboxylic acid
CID 155057669
ethane;[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]methanol
CID 145443609
2-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]ethanol
CID 134180622
cyclohexyl-[6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol
CID 134181355
1-[2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-4-yl]-2,2-dimethylpropan-1-ol
CID 139580296
2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-4-methoxy-6-methyl-1,3-benzothiazole
CID 134180765
1-(2-chloro-6-methoxy-1,3-benzothiazol-4-yl)-2,2,2-trifluoroethanol
CID 134181364
2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[4,5-c]pyridine
CID 134180682
1-[5-(6-methoxy-4-methyl-1,3-benzothiazol-2-yl)-7-methylquinoxalin-2-yl]-N,N-dimethylmethanamine
CID 134181346
1-[8-(5-fluoro-6-methoxy-4-methyl-1,3-benzothiazol-2-yl)-3-methoxyquinoxalin-6-yl]ethanol
CID 134181303

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]ethanol (CID 134181452) is 2,2,2-trifluoro-1-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]ethanol is COc1cc(C(O)C(F)(F)F)c2nc(-c3cc(C)cc4nc(OC)cnc34)sc2c1.
What is the InChIKey of 2,2,2-trifluoro-1-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]ethanol?
The InChIKey is KRYHAUGWRXUQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3S/c1-9-4-12(16-13(5-9)25-15(29-3)8-24-16)19-26-17-11(18(27)20(21,22)23)6-10(28-2)7-14(17)30-19/h4-8,18,27H,1-3H3.
What are the key properties of 2,2,2-trifluoro-1-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]ethanol?
2,2,2-trifluoro-1-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]ethanol has a molecular weight of 435.43 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]ethanol is sourced from PubChem (CID 134181452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).