N-benzyl-2-[2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethylsulfanyl]-N-methylethanamine

C20H22F3N3OS2 — CID 15166419

IUPACN-benzyl-2-[2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethylsulfanyl]-N-methylethanamine
SMILES[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCSCCN(C)Cc1ccccc1
InChIInChI=1S/C20H22F3N3OS2/c1-25(14-15-5-3-2-4-6-15)9-11-28-12-10-26-17-8-7-16(27-20(21,22)23)13-18(17)29-19(26)24/h2-8,13,24H,9-12,14H2,1H3/b24-19-
InChIKeyBUAIFXHODNSICI-CLCOLTQESA-N
MW441.54 g/mol
LogP4.95
Rot. Bonds9

About N-benzyl-2-[2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethylsulfanyl]-N-methylethanamine

N-benzyl-2-[2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethylsulfanyl]-N-methylethanamine (PubChem CID 15166419) has the molecular formula C20H22F3N3OS2 and a molecular weight of 441.54 g/mol. Its IUPAC name is N-benzyl-2-[2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethylsulfanyl]-N-methylethanamine.

Molecular Properties

Compound NameN-benzyl-2-[2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethylsulfanyl]-N-methylethanamine
PubChem CID15166419
Molecular FormulaC20H22F3N3OS2
Molecular Weight441.54 g/mol
Exact Mass441.12
IUPAC NameN-benzyl-2-[2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethylsulfanyl]-N-methylethanamine
SMILES[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCSCCN(C)Cc1ccccc1
InChIInChI=1S/C20H22F3N3OS2/c1-25(14-15-5-3-2-4-6-15)9-11-28-12-10-26-17-8-7-16(27-20(21,22)23)13-18(17)29-19(26)24/h2-8,13,24H,9-12,14H2,1H3/b24-19-
InChIKeyBUAIFXHODNSICI-CLCOLTQESA-N
XLogP4.95
TPSA41.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethylsulfanyl]-N-methylethanamine?
The IUPAC name of N-benzyl-2-[2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethylsulfanyl]-N-methylethanamine (CID 15166419) is N-benzyl-2-[2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethylsulfanyl]-N-methylethanamine.
What is the SMILES notation for N-benzyl-2-[2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethylsulfanyl]-N-methylethanamine?
The canonical SMILES for N-benzyl-2-[2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethylsulfanyl]-N-methylethanamine is [H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCSCCN(C)Cc1ccccc1.
What is the InChIKey of N-benzyl-2-[2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethylsulfanyl]-N-methylethanamine?
The InChIKey is BUAIFXHODNSICI-CLCOLTQESA-N. The full InChI is InChI=1S/C20H22F3N3OS2/c1-25(14-15-5-3-2-4-6-15)9-11-28-12-10-26-17-8-7-16(27-20(21,22)23)13-18(17)29-19(26)24/h2-8,13,24H,9-12,14H2,1H3/b24-19-.
What are the key properties of N-benzyl-2-[2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethylsulfanyl]-N-methylethanamine?
N-benzyl-2-[2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethylsulfanyl]-N-methylethanamine has a molecular weight of 441.54 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethylsulfanyl]-N-methylethanamine is sourced from PubChem (CID 15166419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).