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

C16H15FN3S+ — CID 139088834

IUPAC(5S)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine
SMILESNC1=[N+](/N=C/c2ccc(F)cc2)C[C@H](c2ccccc2)S1
InChIInChI=1S/C16H14FN3S/c17-14-8-6-12(7-9-14)10-19-20-11-15(21-16(20)18)13-4-2-1-3-5-13/h1-10,15,18H,11H2/p+1/b19-10+/t15-/m1/s1
InChIKeyRPHVEWPXUMDHSX-GDXCHIGESA-O
MW300.38 g/mol
LogP2.97
Rot. Bonds3

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

(5S)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine (PubChem CID 139088834) has the molecular formula C16H15FN3S+ and a molecular weight of 300.38 g/mol. Its IUPAC name is (5S)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine.

Molecular Properties

Compound Name(5S)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine
PubChem CID139088834
Molecular FormulaC16H15FN3S+
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Name(5S)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine
SMILESNC1=[N+](/N=C/c2ccc(F)cc2)C[C@H](c2ccccc2)S1
InChIInChI=1S/C16H14FN3S/c17-14-8-6-12(7-9-14)10-19-20-11-15(21-16(20)18)13-4-2-1-3-5-13/h1-10,15,18H,11H2/p+1/b19-10+/t15-/m1/s1
InChIKeyRPHVEWPXUMDHSX-GDXCHIGESA-O
XLogP2.97
TPSA41.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135439878
N-benzyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135512250
5-Phenyl-3-{[4-(trifluoromethyl)benzylidene]amino}-1,3-thiazolidin-2-iminium bromide
CID 146037795
N-cyclohexyl-5-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135445872
(E)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-phenyl-5H-1,3-thiazol-2-imine
CID 172943376
5-(4-Fluorophenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 123344086
(E)-3-[(4-Fluorobenzylidene)amino]-5-phenylthiazolidin-2-iminium bromide
CID 139088833
(E)-3-[(4-Chlorobenzylidene)amino]-5-phenylthiazolidin-2-iminium bromide
CID 168326512
(E)-3-(Benzylideneamino)-5-phenylthiazolidin-2-iminium bromide
CID 168326689
2,4-bis(4-fluorophenyl)-2H-1,3,5-thiadiazin-6-amine
CID 11141209
N-cyclohexyl-3-[(3-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-imine
CID 23760923
3-[(2,4-difluorophenyl)methylideneamino]-4-methyl-N-(2-phenylethyl)-1,3-thiazol-2-imine
CID 23796540

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?
The IUPAC name of (5S)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine (CID 139088834) is (5S)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine.
What is the SMILES notation for (5S)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine?
The canonical SMILES for (5S)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine is NC1=[N+](/N=C/c2ccc(F)cc2)C[C@H](c2ccccc2)S1.
What is the InChIKey of (5S)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine?
The InChIKey is RPHVEWPXUMDHSX-GDXCHIGESA-O. The full InChI is InChI=1S/C16H14FN3S/c17-14-8-6-12(7-9-14)10-19-20-11-15(21-16(20)18)13-4-2-1-3-5-13/h1-10,15,18H,11H2/p+1/b19-10+/t15-/m1/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?
(5S)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine has a molecular weight of 300.38 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 139088834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).