1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-amino-1,3-benzothiazole-6-carboxylate

C18H14F2N4O2S — CID 56808392

IUPAC1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-amino-1,3-benzothiazole-6-carboxylate
SMILESCC(OC(=O)c1ccc2nc(N)sc2c1)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C18H14F2N4O2S/c1-9(15-22-11-4-2-3-5-13(11)24(15)17(19)20)26-16(25)10-6-7-12-14(8-10)27-18(21)23-12/h2-9,17H,1H3,(H2,21,23)
InChIKeyGPOKYSTUQZUGPI-UHFFFAOYSA-N
MW388.40 g/mol
LogP4.54
Rot. Bonds4

About 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-amino-1,3-benzothiazole-6-carboxylate

1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-amino-1,3-benzothiazole-6-carboxylate (PubChem CID 56808392) has the molecular formula C18H14F2N4O2S and a molecular weight of 388.40 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-amino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-amino-1,3-benzothiazole-6-carboxylate
PubChem CID56808392
Molecular FormulaC18H14F2N4O2S
Molecular Weight388.40 g/mol
Exact Mass388.08
IUPAC Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-amino-1,3-benzothiazole-6-carboxylate
SMILESCC(OC(=O)c1ccc2nc(N)sc2c1)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C18H14F2N4O2S/c1-9(15-22-11-4-2-3-5-13(11)24(15)17(19)20)26-16(25)10-6-7-12-14(8-10)27-18(21)23-12/h2-9,17H,1H3,(H2,21,23)
InChIKeyGPOKYSTUQZUGPI-UHFFFAOYSA-N
XLogP4.54
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl benzoate
CID 18155834
[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3-fluorobenzoate
CID 52548700
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3,5-difluorobenzoate
CID 18155838
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1H-indazole-5-carboxylate
CID 71898644
[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3,4,5-trimethoxybenzoate
CID 40656243
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(2,2-dimethylpropyl)benzoate
CID 166323021
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-chloroisoquinoline-3-carboxylate
CID 55621925
[(2R)-1-methoxy-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate
CID 40690252
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-methylpyridine-2-carboxylate
CID 134001745
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate
CID 55773756
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-methylindole-3-carboxylate
CID 51110128
[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1-methylindole-3-carboxylate
CID 52532641

Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-amino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-amino-1,3-benzothiazole-6-carboxylate (CID 56808392) is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-amino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-amino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-amino-1,3-benzothiazole-6-carboxylate is CC(OC(=O)c1ccc2nc(N)sc2c1)c1nc2ccccc2n1C(F)F.
What is the InChIKey of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-amino-1,3-benzothiazole-6-carboxylate?
The InChIKey is GPOKYSTUQZUGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O2S/c1-9(15-22-11-4-2-3-5-13(11)24(15)17(19)20)26-16(25)10-6-7-12-14(8-10)27-18(21)23-12/h2-9,17H,1H3,(H2,21,23).
What are the key properties of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-amino-1,3-benzothiazole-6-carboxylate?
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-amino-1,3-benzothiazole-6-carboxylate has a molecular weight of 388.40 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-amino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 56808392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).