(5S)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine;(5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine;dibromide

C32H30Br2F2N6S2 — CID 139088833

IUPAC(5S)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine;(5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine;dibromide
SMILESNC1=[N+](/N=C/c2ccc(F)cc2)C[C@@H](c2ccccc2)S1.NC1=[N+](/N=C/c2ccc(F)cc2)C[C@H](c2ccccc2)S1.[Br-].[Br-]
InChIInChI=1S/2C16H14FN3S.2BrH/c2*17-14-8-6-12(7-9-14)10-19-20-11-15(21-16(20)18)13-4-2-1-3-5-13;;/h2*1-10,15,18H,11H2;2*1H/b2*19-10+;;/t2*15-;;/m10../s1
InChIKeyCMBKNLKINNFWAH-JEGBWGEGSA-N
MW760.57 g/mol
LogP-0.04
Rot. Bonds6

About (5S)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine;(5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine;dibromide

(5S)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine;(5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine;dibromide (PubChem CID 139088833) has the molecular formula C32H30Br2F2N6S2 and a molecular weight of 760.57 g/mol. Its IUPAC name is (5S)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine;(5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine;dibromide.

Molecular Properties

Compound Name(5S)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine;(5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine;dibromide
PubChem CID139088833
Molecular FormulaC32H30Br2F2N6S2
Molecular Weight760.57 g/mol
Exact Mass758.03
IUPAC Name(5S)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine;(5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine;dibromide
SMILESNC1=[N+](/N=C/c2ccc(F)cc2)C[C@@H](c2ccccc2)S1.NC1=[N+](/N=C/c2ccc(F)cc2)C[C@H](c2ccccc2)S1.[Br-].[Br-]
InChIInChI=1S/2C16H14FN3S.2BrH/c2*17-14-8-6-12(7-9-14)10-19-20-11-15(21-16(20)18)13-4-2-1-3-5-13;;/h2*1-10,15,18H,11H2;2*1H/b2*19-10+;;/t2*15-;;/m10../s1
InChIKeyCMBKNLKINNFWAH-JEGBWGEGSA-N
XLogP-0.04
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500760.57
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (5S)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine;(5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine;dibromide with MolForge

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Related Compounds

5-Phenyl-3-{[4-(trifluoromethyl)benzylidene]amino}-1,3-thiazolidin-2-iminium bromide
CID 146037795
(E)-3-(Benzylideneamino)-5-phenylthiazolidin-2-iminium bromide
CID 168326689
(5S)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine
CID 139088834
(5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine
CID 139088835
5-Phenyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,3-thiazol-3-ium-2-amine
CID 146037796
(5S)-3-[(E)-benzylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine
CID 168326690

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine;(5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine;dibromide?
The IUPAC name of (5S)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine;(5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine;dibromide (CID 139088833) is (5S)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine;(5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine;dibromide.
What is the SMILES notation for (5S)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine;(5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine;dibromide?
The canonical SMILES for (5S)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine;(5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine;dibromide is NC1=[N+](/N=C/c2ccc(F)cc2)C[C@@H](c2ccccc2)S1.NC1=[N+](/N=C/c2ccc(F)cc2)C[C@H](c2ccccc2)S1.[Br-].[Br-].
What is the InChIKey of (5S)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine;(5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine;dibromide?
The InChIKey is CMBKNLKINNFWAH-JEGBWGEGSA-N. The full InChI is InChI=1S/2C16H14FN3S.2BrH/c2*17-14-8-6-12(7-9-14)10-19-20-11-15(21-16(20)18)13-4-2-1-3-5-13;;/h2*1-10,15,18H,11H2;2*1H/b2*19-10+;;/t2*15-;;/m10../s1.
What are the key properties of (5S)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine;(5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine;dibromide?
(5S)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine;(5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine;dibromide has a molecular weight of 760.57 g/mol, XLogP of -0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine;(5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine;dibromide is sourced from PubChem (CID 139088833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).