methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate

C17H13FN4O2S — CID 58397644

IUPACmethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(F)cc3s1)n2C
InChIInChI=1S/C17H13FN4O2S/c1-22-13-6-3-9(15(23)24-2)7-12(13)19-16(22)21-17-20-11-5-4-10(18)8-14(11)25-17/h3-8H,1-2H3,(H,19,20,21)
InChIKeyQTHLPENJSBEZOQ-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.85
Rot. Bonds3

About methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate

methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate (PubChem CID 58397644) has the molecular formula C17H13FN4O2S and a molecular weight of 356.38 g/mol. Its IUPAC name is methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate
PubChem CID58397644
Molecular FormulaC17H13FN4O2S
Molecular Weight356.38 g/mol
Exact Mass356.07
IUPAC Namemethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(F)cc3s1)n2C
InChIInChI=1S/C17H13FN4O2S/c1-22-13-6-3-9(15(23)24-2)7-12(13)19-16(22)21-17-20-11-5-4-10(18)8-14(11)25-17/h3-8H,1-2H3,(H,19,20,21)
InChIKeyQTHLPENJSBEZOQ-UHFFFAOYSA-N
XLogP3.85
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate (CID 58397644) is methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(F)cc3s1)n2C.
What is the InChIKey of methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate?
The InChIKey is QTHLPENJSBEZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O2S/c1-22-13-6-3-9(15(23)24-2)7-12(13)19-16(22)21-17-20-11-5-4-10(18)8-14(11)25-17/h3-8H,1-2H3,(H,19,20,21).
What are the key properties of methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate?
methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate has a molecular weight of 356.38 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 58397644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).