3-[2-(3-phenylpropylsulfanyl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine

C19H19F3N2OS2 — CID 15166426

IUPAC3-[2-(3-phenylpropylsulfanyl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
SMILES[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCSCCCc1ccccc1
InChIInChI=1S/C19H19F3N2OS2/c20-19(21,22)25-15-8-9-16-17(13-15)27-18(23)24(16)10-12-26-11-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,13,23H,4,7,10-12H2/b23-18-
InChIKeyDQPVZKLEJSSBDW-NKFKGCMQSA-N
MW412.50 g/mol
LogP5.45
Rot. Bonds8

About 3-[2-(3-phenylpropylsulfanyl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine

3-[2-(3-phenylpropylsulfanyl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine (PubChem CID 15166426) has the molecular formula C19H19F3N2OS2 and a molecular weight of 412.50 g/mol. Its IUPAC name is 3-[2-(3-phenylpropylsulfanyl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name3-[2-(3-phenylpropylsulfanyl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
PubChem CID15166426
Molecular FormulaC19H19F3N2OS2
Molecular Weight412.50 g/mol
Exact Mass412.09
IUPAC Name3-[2-(3-phenylpropylsulfanyl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
SMILES[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCSCCCc1ccccc1
InChIInChI=1S/C19H19F3N2OS2/c20-19(21,22)25-15-8-9-16-17(13-15)27-18(23)24(16)10-12-26-11-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,13,23H,4,7,10-12H2/b23-18-
InChIKeyDQPVZKLEJSSBDW-NKFKGCMQSA-N
XLogP5.45
TPSA38.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.50
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[2-(3-phenylpropylsulfanyl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
The IUPAC name of 3-[2-(3-phenylpropylsulfanyl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine (CID 15166426) is 3-[2-(3-phenylpropylsulfanyl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine.
What is the SMILES notation for 3-[2-(3-phenylpropylsulfanyl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
The canonical SMILES for 3-[2-(3-phenylpropylsulfanyl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine is [H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCSCCCc1ccccc1.
What is the InChIKey of 3-[2-(3-phenylpropylsulfanyl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
The InChIKey is DQPVZKLEJSSBDW-NKFKGCMQSA-N. The full InChI is InChI=1S/C19H19F3N2OS2/c20-19(21,22)25-15-8-9-16-17(13-15)27-18(23)24(16)10-12-26-11-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,13,23H,4,7,10-12H2/b23-18-.
What are the key properties of 3-[2-(3-phenylpropylsulfanyl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
3-[2-(3-phenylpropylsulfanyl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine has a molecular weight of 412.50 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-phenylpropylsulfanyl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine is sourced from PubChem (CID 15166426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).