2-[2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethylsulfanyl]-N-[(2-methylphenyl)methyl]ethanamine

C20H22F3N3OS2 — CID 67848973

IUPAC2-[2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethylsulfanyl]-N-[(2-methylphenyl)methyl]ethanamine
SMILES[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCSCCNCc1ccccc1C
InChIInChI=1S/C20H22F3N3OS2/c1-14-4-2-3-5-15(14)13-25-8-10-28-11-9-26-17-7-6-16(27-20(21,22)23)12-18(17)29-19(26)24/h2-7,12,24-25H,8-11,13H2,1H3/b24-19-
InChIKeyUKQSODMPYQZRLQ-CLCOLTQESA-N
MW441.54 g/mol
LogP4.91
Rot. Bonds9

About 2-[2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethylsulfanyl]-N-[(2-methylphenyl)methyl]ethanamine

2-[2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethylsulfanyl]-N-[(2-methylphenyl)methyl]ethanamine (PubChem CID 67848973) has the molecular formula C20H22F3N3OS2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 2-[2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethylsulfanyl]-N-[(2-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-[2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethylsulfanyl]-N-[(2-methylphenyl)methyl]ethanamine
PubChem CID67848973
Molecular FormulaC20H22F3N3OS2
Molecular Weight441.54 g/mol
Exact Mass441.12
IUPAC Name2-[2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethylsulfanyl]-N-[(2-methylphenyl)methyl]ethanamine
SMILES[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCSCCNCc1ccccc1C
InChIInChI=1S/C20H22F3N3OS2/c1-14-4-2-3-5-15(14)13-25-8-10-28-11-9-26-17-7-6-16(27-20(21,22)23)12-18(17)29-19(26)24/h2-7,12,24-25H,8-11,13H2,1H3/b24-19-
InChIKeyUKQSODMPYQZRLQ-CLCOLTQESA-N
XLogP4.91
TPSA50.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.91
H-Bond Donors ≤ 52
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 2-[2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethylsulfanyl]-N-[(2-methylphenyl)methyl]ethanamine?
The IUPAC name of 2-[2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethylsulfanyl]-N-[(2-methylphenyl)methyl]ethanamine (CID 67848973) is 2-[2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethylsulfanyl]-N-[(2-methylphenyl)methyl]ethanamine.
What is the SMILES notation for 2-[2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethylsulfanyl]-N-[(2-methylphenyl)methyl]ethanamine?
The canonical SMILES for 2-[2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethylsulfanyl]-N-[(2-methylphenyl)methyl]ethanamine is [H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCSCCNCc1ccccc1C.
What is the InChIKey of 2-[2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethylsulfanyl]-N-[(2-methylphenyl)methyl]ethanamine?
The InChIKey is UKQSODMPYQZRLQ-CLCOLTQESA-N. The full InChI is InChI=1S/C20H22F3N3OS2/c1-14-4-2-3-5-15(14)13-25-8-10-28-11-9-26-17-7-6-16(27-20(21,22)23)12-18(17)29-19(26)24/h2-7,12,24-25H,8-11,13H2,1H3/b24-19-.
What are the key properties of 2-[2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethylsulfanyl]-N-[(2-methylphenyl)methyl]ethanamine?
2-[2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethylsulfanyl]-N-[(2-methylphenyl)methyl]ethanamine has a molecular weight of 441.54 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethylsulfanyl]-N-[(2-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 67848973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).