aminomethylidene-[(4-butanoyloxy-3,5-dimethylphenyl)methyl]-[[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]iminomethyl]azanium

C35H36F2N5O3S+ — CID 20692802

IUPACaminomethylidene-[(4-butanoyloxy-3,5-dimethylphenyl)methyl]-[[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]iminomethyl]azanium
SMILESCCCC(=O)Oc1c(C)cc(C[N+](=C/N)/C=N/CC(O)(c2cc(F)ccc2F)C(C)c2nc(-c3ccc(C#N)cc3)cs2)cc1C
InChIInChI=1S/C35H35F2N5O3S/c1-5-6-32(43)45-33-22(2)13-26(14-23(33)3)17-42(20-39)21-40-19-35(44,29-15-28(36)11-12-30(29)37)24(4)34-41-31(18-46-34)27-9-7-25(16-38)8-10-27/h7-15,18,20-21,24,39,44H,5-6,17,19H2,1-4H3/p+1/b40-21+
InChIKeyGIPXDYBISSHMJZ-VQWGYEAZSA-O
MW644.77 g/mol
LogP6.50
Rot. Bonds12

About aminomethylidene-[(4-butanoyloxy-3,5-dimethylphenyl)methyl]-[[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]iminomethyl]azanium

aminomethylidene-[(4-butanoyloxy-3,5-dimethylphenyl)methyl]-[[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]iminomethyl]azanium (PubChem CID 20692802) has the molecular formula C35H36F2N5O3S+ and a molecular weight of 644.77 g/mol. Its IUPAC name is aminomethylidene-[(4-butanoyloxy-3,5-dimethylphenyl)methyl]-[[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]iminomethyl]azanium.

Molecular Properties

Compound Nameaminomethylidene-[(4-butanoyloxy-3,5-dimethylphenyl)methyl]-[[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]iminomethyl]azanium
PubChem CID20692802
Molecular FormulaC35H36F2N5O3S+
Molecular Weight644.77 g/mol
Exact Mass644.25
IUPAC Nameaminomethylidene-[(4-butanoyloxy-3,5-dimethylphenyl)methyl]-[[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]iminomethyl]azanium
SMILESCCCC(=O)Oc1c(C)cc(C[N+](=C/N)/C=N/CC(O)(c2cc(F)ccc2F)C(C)c2nc(-c3ccc(C#N)cc3)cs2)cc1C
InChIInChI=1S/C35H35F2N5O3S/c1-5-6-32(43)45-33-22(2)13-26(14-23(33)3)17-42(20-39)21-40-19-35(44,29-15-28(36)11-12-30(29)37)24(4)34-41-31(18-46-34)27-9-7-25(16-38)8-10-27/h7-15,18,20-21,24,39,44H,5-6,17,19H2,1-4H3/p+1/b40-21+
InChIKeyGIPXDYBISSHMJZ-VQWGYEAZSA-O
XLogP6.50
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.77
LogP ≤ 56.50
H-Bond Donors ≤ 52
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aminomethylidene-[(4-butanoyloxy-3,5-dimethylphenyl)methyl]-[[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]iminomethyl]azanium?
The IUPAC name of aminomethylidene-[(4-butanoyloxy-3,5-dimethylphenyl)methyl]-[[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]iminomethyl]azanium (CID 20692802) is aminomethylidene-[(4-butanoyloxy-3,5-dimethylphenyl)methyl]-[[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]iminomethyl]azanium.
What is the SMILES notation for aminomethylidene-[(4-butanoyloxy-3,5-dimethylphenyl)methyl]-[[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]iminomethyl]azanium?
The canonical SMILES for aminomethylidene-[(4-butanoyloxy-3,5-dimethylphenyl)methyl]-[[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]iminomethyl]azanium is CCCC(=O)Oc1c(C)cc(C[N+](=C/N)/C=N/CC(O)(c2cc(F)ccc2F)C(C)c2nc(-c3ccc(C#N)cc3)cs2)cc1C.
What is the InChIKey of aminomethylidene-[(4-butanoyloxy-3,5-dimethylphenyl)methyl]-[[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]iminomethyl]azanium?
The InChIKey is GIPXDYBISSHMJZ-VQWGYEAZSA-O. The full InChI is InChI=1S/C35H35F2N5O3S/c1-5-6-32(43)45-33-22(2)13-26(14-23(33)3)17-42(20-39)21-40-19-35(44,29-15-28(36)11-12-30(29)37)24(4)34-41-31(18-46-34)27-9-7-25(16-38)8-10-27/h7-15,18,20-21,24,39,44H,5-6,17,19H2,1-4H3/p+1/b40-21+.
What are the key properties of aminomethylidene-[(4-butanoyloxy-3,5-dimethylphenyl)methyl]-[[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]iminomethyl]azanium?
aminomethylidene-[(4-butanoyloxy-3,5-dimethylphenyl)methyl]-[[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]iminomethyl]azanium has a molecular weight of 644.77 g/mol, XLogP of 6.50, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethylidene-[(4-butanoyloxy-3,5-dimethylphenyl)methyl]-[[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]iminomethyl]azanium is sourced from PubChem (CID 20692802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).