1,3-benzothiazol-2-ylmethyl-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]-methylazanium

C18H18F2N3O2S+ — CID 8801927

IUPAC1,3-benzothiazol-2-ylmethyl-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccccc1OC(F)F)Cc1nc2ccccc2s1
InChIInChI=1S/C18H17F2N3O2S/c1-23(11-17-22-13-7-3-5-9-15(13)26-17)10-16(24)21-12-6-2-4-8-14(12)25-18(19)20/h2-9,18H,10-11H2,1H3,(H,21,24)/p+1
InChIKeyODMHVRDTQLUMDT-UHFFFAOYSA-O
MW378.42 g/mol
LogP2.55
Rot. Bonds7

About 1,3-benzothiazol-2-ylmethyl-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]-methylazanium

1,3-benzothiazol-2-ylmethyl-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]-methylazanium (PubChem CID 8801927) has the molecular formula C18H18F2N3O2S+ and a molecular weight of 378.42 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]-methylazanium
PubChem CID8801927
Molecular FormulaC18H18F2N3O2S+
Molecular Weight378.42 g/mol
Exact Mass378.11
IUPAC Name1,3-benzothiazol-2-ylmethyl-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccccc1OC(F)F)Cc1nc2ccccc2s1
InChIInChI=1S/C18H17F2N3O2S/c1-23(11-17-22-13-7-3-5-9-15(13)26-17)10-16(24)21-12-6-2-4-8-14(12)25-18(19)20/h2-9,18H,10-11H2,1H3,(H,21,24)/p+1
InChIKeyODMHVRDTQLUMDT-UHFFFAOYSA-O
XLogP2.55
TPSA55.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzothiazol-2-ylmethyl-methyl-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 8801475
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 8801735
1,3-benzothiazol-2-ylmethyl-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
CID 9252699
1,3-benzothiazol-2-ylmethyl-[2-(2,5-difluoroanilino)-2-oxoethyl]-methylazanium
CID 8802166
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl]azanium
CID 8801901
1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8729561
1,3-benzothiazol-2-ylmethyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium
CID 8803257
1,3-benzothiazol-2-ylmethyl-[2-(4-chloro-2-methylanilino)-2-oxoethyl]-methylazanium
CID 8802121
1,3-benzothiazol-2-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8801551
1,3-benzothiazol-2-ylmethyl-methyl-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 8803818
1,3-benzothiazol-2-ylmethyl-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-methylazanium
CID 8803605
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium
CID 8801560

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]-methylazanium?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]-methylazanium (CID 8801927) is 1,3-benzothiazol-2-ylmethyl-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]-methylazanium?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]-methylazanium is C[NH+](CC(=O)Nc1ccccc1OC(F)F)Cc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]-methylazanium?
The InChIKey is ODMHVRDTQLUMDT-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17F2N3O2S/c1-23(11-17-22-13-7-3-5-9-15(13)26-17)10-16(24)21-12-6-2-4-8-14(12)25-18(19)20/h2-9,18H,10-11H2,1H3,(H,21,24)/p+1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]-methylazanium?
1,3-benzothiazol-2-ylmethyl-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]-methylazanium has a molecular weight of 378.42 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8801927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).