[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-methoxymethanol

C17H14F2N4O2S — CID 139318131

IUPAC[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-methoxymethanol
SMILESCOC(O)c1ccc2c(c1)nc(Nc1nc3cc(F)c(F)cc3s1)n2C
InChIInChI=1S/C17H14F2N4O2S/c1-23-13-4-3-8(15(24)25-2)5-11(13)20-16(23)22-17-21-12-6-9(18)10(19)7-14(12)26-17/h3-7,15,24H,1-2H3,(H,20,21,22)
InChIKeyOXHVDOCXXIKXAZ-UHFFFAOYSA-N
MW376.39 g/mol
LogP3.84
Rot. Bonds4

About [2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-methoxymethanol

[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-methoxymethanol (PubChem CID 139318131) has the molecular formula C17H14F2N4O2S and a molecular weight of 376.39 g/mol. Its IUPAC name is [2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-methoxymethanol.

Molecular Properties

Compound Name[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-methoxymethanol
PubChem CID139318131
Molecular FormulaC17H14F2N4O2S
Molecular Weight376.39 g/mol
Exact Mass376.08
IUPAC Name[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-methoxymethanol
SMILESCOC(O)c1ccc2c(c1)nc(Nc1nc3cc(F)c(F)cc3s1)n2C
InChIInChI=1S/C17H14F2N4O2S/c1-23-13-4-3-8(15(24)25-2)5-11(13)20-16(23)22-17-21-12-6-9(18)10(19)7-14(12)26-17/h3-7,15,24H,1-2H3,(H,20,21,22)
InChIKeyOXHVDOCXXIKXAZ-UHFFFAOYSA-N
XLogP3.84
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2-ethoxyethylamino)-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]methanol
CID 138625425
methyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
CID 58397510
2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide
CID 134445421
methyl 2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
CID 87360258
N-(1,5-dimethylbenzimidazol-2-yl)-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 134445468
5-hydroxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
CID 58397711
N-[(2R)-2-hydroxypropyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 86656782
N-(1-methylbenzimidazol-2-yl)-5-(trifluoromethoxy)-1,3-benzothiazol-2-amine
CID 130297051
1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one
CID 58397699
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-methoxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide
CID 87360622
(4R)-4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
CID 58397527
1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one
CID 58397420

Frequently Asked Questions

What is the IUPAC name of [2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-methoxymethanol?
The IUPAC name of [2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-methoxymethanol (CID 139318131) is [2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-methoxymethanol.
What is the SMILES notation for [2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-methoxymethanol?
The canonical SMILES for [2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-methoxymethanol is COC(O)c1ccc2c(c1)nc(Nc1nc3cc(F)c(F)cc3s1)n2C.
What is the InChIKey of [2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-methoxymethanol?
The InChIKey is OXHVDOCXXIKXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O2S/c1-23-13-4-3-8(15(24)25-2)5-11(13)20-16(23)22-17-21-12-6-9(18)10(19)7-14(12)26-17/h3-7,15,24H,1-2H3,(H,20,21,22).
What are the key properties of [2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-methoxymethanol?
[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-methoxymethanol has a molecular weight of 376.39 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-methoxymethanol is sourced from PubChem (CID 139318131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).