4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]aniline

C15H11F3N2S2 — CID 86075020

IUPAC4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]aniline
SMILESNc1ccc(SCc2nc3cc(C(F)(F)F)ccc3s2)cc1
InChIInChI=1S/C15H11F3N2S2/c16-15(17,18)9-1-6-13-12(7-9)20-14(22-13)8-21-11-4-2-10(19)3-5-11/h1-7H,8,19H2
InChIKeyVVWUTMLJPXABMB-UHFFFAOYSA-N
MW340.40 g/mol
LogP5.19
Rot. Bonds3

About 4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]aniline

4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]aniline (PubChem CID 86075020) has the molecular formula C15H11F3N2S2 and a molecular weight of 340.40 g/mol. Its IUPAC name is 4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]aniline.

Molecular Properties

Compound Name4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]aniline
PubChem CID86075020
Molecular FormulaC15H11F3N2S2
Molecular Weight340.40 g/mol
Exact Mass340.03
IUPAC Name4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]aniline
SMILESNc1ccc(SCc2nc3cc(C(F)(F)F)ccc3s2)cc1
InChIInChI=1S/C15H11F3N2S2/c16-15(17,18)9-1-6-13-12(7-9)20-14(22-13)8-21-11-4-2-10(19)3-5-11/h1-7H,8,19H2
InChIKeyVVWUTMLJPXABMB-UHFFFAOYSA-N
XLogP5.19
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.40
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]aniline?
The IUPAC name of 4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]aniline (CID 86075020) is 4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]aniline.
What is the SMILES notation for 4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]aniline?
The canonical SMILES for 4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]aniline is Nc1ccc(SCc2nc3cc(C(F)(F)F)ccc3s2)cc1.
What is the InChIKey of 4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]aniline?
The InChIKey is VVWUTMLJPXABMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2S2/c16-15(17,18)9-1-6-13-12(7-9)20-14(22-13)8-21-11-4-2-10(19)3-5-11/h1-7H,8,19H2.
What are the key properties of 4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]aniline?
4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]aniline has a molecular weight of 340.40 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]aniline is sourced from PubChem (CID 86075020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).