N-[bis(1,3-benzothiazol-2-yl)methylideneamino]-4-(trifluoromethyl)aniline

C22H13F3N4S2 — CID 21238201

IUPACN-[bis(1,3-benzothiazol-2-yl)methylideneamino]-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NN=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H13F3N4S2/c23-22(24,25)13-9-11-14(12-10-13)28-29-19(20-26-15-5-1-3-7-17(15)30-20)21-27-16-6-2-4-8-18(16)31-21/h1-12,28H
InChIKeyLNVTZYAYJGMFLR-UHFFFAOYSA-N
MW454.50 g/mol
LogP6.79
Rot. Bonds4

About N-[bis(1,3-benzothiazol-2-yl)methylideneamino]-4-(trifluoromethyl)aniline

N-[bis(1,3-benzothiazol-2-yl)methylideneamino]-4-(trifluoromethyl)aniline (PubChem CID 21238201) has the molecular formula C22H13F3N4S2 and a molecular weight of 454.50 g/mol. Its IUPAC name is N-[bis(1,3-benzothiazol-2-yl)methylideneamino]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[bis(1,3-benzothiazol-2-yl)methylideneamino]-4-(trifluoromethyl)aniline
PubChem CID21238201
Molecular FormulaC22H13F3N4S2
Molecular Weight454.50 g/mol
Exact Mass454.05
IUPAC NameN-[bis(1,3-benzothiazol-2-yl)methylideneamino]-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NN=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H13F3N4S2/c23-22(24,25)13-9-11-14(12-10-13)28-29-19(20-26-15-5-1-3-7-17(15)30-20)21-27-16-6-2-4-8-18(16)31-21/h1-12,28H
InChIKeyLNVTZYAYJGMFLR-UHFFFAOYSA-N
XLogP6.79
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[bis(1,3-benzothiazol-2-yl)methylideneamino]-4-(trifluoromethyl)aniline?
The IUPAC name of N-[bis(1,3-benzothiazol-2-yl)methylideneamino]-4-(trifluoromethyl)aniline (CID 21238201) is N-[bis(1,3-benzothiazol-2-yl)methylideneamino]-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[bis(1,3-benzothiazol-2-yl)methylideneamino]-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[bis(1,3-benzothiazol-2-yl)methylideneamino]-4-(trifluoromethyl)aniline is FC(F)(F)c1ccc(NN=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[bis(1,3-benzothiazol-2-yl)methylideneamino]-4-(trifluoromethyl)aniline?
The InChIKey is LNVTZYAYJGMFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3N4S2/c23-22(24,25)13-9-11-14(12-10-13)28-29-19(20-26-15-5-1-3-7-17(15)30-20)21-27-16-6-2-4-8-18(16)31-21/h1-12,28H.
What are the key properties of N-[bis(1,3-benzothiazol-2-yl)methylideneamino]-4-(trifluoromethyl)aniline?
N-[bis(1,3-benzothiazol-2-yl)methylideneamino]-4-(trifluoromethyl)aniline has a molecular weight of 454.50 g/mol, XLogP of 6.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(1,3-benzothiazol-2-yl)methylideneamino]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 21238201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).