(Z)-[benzamido(methylsulfanyl)methylidene]-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-methylazanium;N-[1-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-methylamino]ethylidene]benzamide

C54H49F2N6O4S+ — CID 54182552

IUPAC(Z)-[benzamido(methylsulfanyl)methylidene]-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-methylazanium;N-[1-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-methylamino]ethylidene]benzamide
SMILESC/C(=N\C(=O)c1ccccc1)N(C)c1cc(C(C)c2ccc(-c3ccccc3)c(F)c2)no1.CS/C(NC(=O)c1ccccc1)=[N+](/C)c1cc(C(C)c2ccc(-c3ccccc3)c(F)c2)no1
InChIInChI=1S/C27H24FN3O2S.C27H24FN3O2/c1-18(21-14-15-22(23(28)16-21)19-10-6-4-7-11-19)24-17-25(33-30-24)31(2)27(34-3)29-26(32)20-12-8-5-9-13-20;1-18(22-14-15-23(24(28)16-22)20-10-6-4-7-11-20)25-17-26(33-30-25)31(3)19(2)29-27(32)21-12-8-5-9-13-21/h4-18H,1-3H3;4-18H,1-3H3/p+1/b;29-19+
InChIKeyWVKYYIMSBBZROY-IOFXBCAKSA-O
MW916.09 g/mol
LogP12.38
Rot. Bonds10

About (Z)-[benzamido(methylsulfanyl)methylidene]-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-methylazanium;N-[1-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-methylamino]ethylidene]benzamide

(Z)-[benzamido(methylsulfanyl)methylidene]-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-methylazanium;N-[1-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-methylamino]ethylidene]benzamide (PubChem CID 54182552) has the molecular formula C54H49F2N6O4S+ and a molecular weight of 916.09 g/mol. Its IUPAC name is (Z)-[benzamido(methylsulfanyl)methylidene]-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-methylazanium;N-[1-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-methylamino]ethylidene]benzamide.

Molecular Properties

Compound Name(Z)-[benzamido(methylsulfanyl)methylidene]-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-methylazanium;N-[1-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-methylamino]ethylidene]benzamide
PubChem CID54182552
Molecular FormulaC54H49F2N6O4S+
Molecular Weight916.09 g/mol
Exact Mass915.35
IUPAC Name(Z)-[benzamido(methylsulfanyl)methylidene]-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-methylazanium;N-[1-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-methylamino]ethylidene]benzamide
SMILESC/C(=N\C(=O)c1ccccc1)N(C)c1cc(C(C)c2ccc(-c3ccccc3)c(F)c2)no1.CS/C(NC(=O)c1ccccc1)=[N+](/C)c1cc(C(C)c2ccc(-c3ccccc3)c(F)c2)no1
InChIInChI=1S/C27H24FN3O2S.C27H24FN3O2/c1-18(21-14-15-22(23(28)16-21)19-10-6-4-7-11-19)24-17-25(33-30-24)31(2)27(34-3)29-26(32)20-12-8-5-9-13-20;1-18(22-14-15-23(24(28)16-22)20-10-6-4-7-11-20)25-17-26(33-30-25)31(3)19(2)29-27(32)21-12-8-5-9-13-21/h4-18H,1-3H3;4-18H,1-3H3/p+1/b;29-19+
InChIKeyWVKYYIMSBBZROY-IOFXBCAKSA-O
XLogP12.38
TPSA116.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.09
LogP ≤ 512.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-[benzamido(methylsulfanyl)methylidene]-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-methylazanium;N-[1-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-methylamino]ethylidene]benzamide?
The IUPAC name of (Z)-[benzamido(methylsulfanyl)methylidene]-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-methylazanium;N-[1-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-methylamino]ethylidene]benzamide (CID 54182552) is (Z)-[benzamido(methylsulfanyl)methylidene]-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-methylazanium;N-[1-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-methylamino]ethylidene]benzamide.
What is the SMILES notation for (Z)-[benzamido(methylsulfanyl)methylidene]-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-methylazanium;N-[1-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-methylamino]ethylidene]benzamide?
The canonical SMILES for (Z)-[benzamido(methylsulfanyl)methylidene]-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-methylazanium;N-[1-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-methylamino]ethylidene]benzamide is C/C(=N\C(=O)c1ccccc1)N(C)c1cc(C(C)c2ccc(-c3ccccc3)c(F)c2)no1.CS/C(NC(=O)c1ccccc1)=[N+](/C)c1cc(C(C)c2ccc(-c3ccccc3)c(F)c2)no1.
What is the InChIKey of (Z)-[benzamido(methylsulfanyl)methylidene]-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-methylazanium;N-[1-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-methylamino]ethylidene]benzamide?
The InChIKey is WVKYYIMSBBZROY-IOFXBCAKSA-O. The full InChI is InChI=1S/C27H24FN3O2S.C27H24FN3O2/c1-18(21-14-15-22(23(28)16-21)19-10-6-4-7-11-19)24-17-25(33-30-24)31(2)27(34-3)29-26(32)20-12-8-5-9-13-20;1-18(22-14-15-23(24(28)16-22)20-10-6-4-7-11-20)25-17-26(33-30-25)31(3)19(2)29-27(32)21-12-8-5-9-13-21/h4-18H,1-3H3;4-18H,1-3H3/p+1/b;29-19+.
What are the key properties of (Z)-[benzamido(methylsulfanyl)methylidene]-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-methylazanium;N-[1-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-methylamino]ethylidene]benzamide?
(Z)-[benzamido(methylsulfanyl)methylidene]-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-methylazanium;N-[1-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-methylamino]ethylidene]benzamide has a molecular weight of 916.09 g/mol, XLogP of 12.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[benzamido(methylsulfanyl)methylidene]-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-methylazanium;N-[1-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-methylamino]ethylidene]benzamide is sourced from PubChem (CID 54182552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).