4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzamide;4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoic acid;hydrobromide

C46H52BrN7O3S2 — CID 157138560

IUPAC4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzamide;4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoic acid;hydrobromide
SMILESBr.CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C(=O)O)cc3)cs2)cc1C.CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C(N)=O)cc3)cs2)cc1C
InChIInChI=1S/C23H26N4OS.C23H25N3O2S.BrH/c1-5-27(4)14-25-20-11-15(2)19(10-16(20)3)12-22-26-21(13-29-22)17-6-8-18(9-7-17)23(24)28;1-5-26(4)14-24-20-11-15(2)19(10-16(20)3)12-22-25-21(13-29-22)17-6-8-18(9-7-17)23(27)28;/h6-11,13-14H,5,12H2,1-4H3,(H2,24,28);6-11,13-14H,5,12H2,1-4H3,(H,27,28);1H/b25-14+;24-14+;
InChIKeyNBHOVYQKMPNTES-MNZNVJFUSA-N
MW895.01 g/mol
LogP10.63
Rot. Bonds14

About 4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzamide;4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoic acid;hydrobromide

4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzamide;4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoic acid;hydrobromide (PubChem CID 157138560) has the molecular formula C46H52BrN7O3S2 and a molecular weight of 895.01 g/mol. Its IUPAC name is 4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzamide;4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoic acid;hydrobromide.

Molecular Properties

Compound Name4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzamide;4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoic acid;hydrobromide
PubChem CID157138560
Molecular FormulaC46H52BrN7O3S2
Molecular Weight895.01 g/mol
Exact Mass893.28
IUPAC Name4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzamide;4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoic acid;hydrobromide
SMILESBr.CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C(=O)O)cc3)cs2)cc1C.CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C(N)=O)cc3)cs2)cc1C
InChIInChI=1S/C23H26N4OS.C23H25N3O2S.BrH/c1-5-27(4)14-25-20-11-15(2)19(10-16(20)3)12-22-26-21(13-29-22)17-6-8-18(9-7-17)23(24)28;1-5-26(4)14-24-20-11-15(2)19(10-16(20)3)12-22-25-21(13-29-22)17-6-8-18(9-7-17)23(27)28;/h6-11,13-14H,5,12H2,1-4H3,(H2,24,28);6-11,13-14H,5,12H2,1-4H3,(H,27,28);1H/b25-14+;24-14+;
InChIKeyNBHOVYQKMPNTES-MNZNVJFUSA-N
XLogP10.63
TPSA137.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.01
LogP ≤ 510.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzamide;4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoic acid;hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzamide;4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoic acid;hydrobromide?
The IUPAC name of 4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzamide;4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoic acid;hydrobromide (CID 157138560) is 4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzamide;4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoic acid;hydrobromide.
What is the SMILES notation for 4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzamide;4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoic acid;hydrobromide?
The canonical SMILES for 4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzamide;4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoic acid;hydrobromide is Br.CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C(=O)O)cc3)cs2)cc1C.CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C(N)=O)cc3)cs2)cc1C.
What is the InChIKey of 4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzamide;4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoic acid;hydrobromide?
The InChIKey is NBHOVYQKMPNTES-MNZNVJFUSA-N. The full InChI is InChI=1S/C23H26N4OS.C23H25N3O2S.BrH/c1-5-27(4)14-25-20-11-15(2)19(10-16(20)3)12-22-26-21(13-29-22)17-6-8-18(9-7-17)23(24)28;1-5-26(4)14-24-20-11-15(2)19(10-16(20)3)12-22-25-21(13-29-22)17-6-8-18(9-7-17)23(27)28;/h6-11,13-14H,5,12H2,1-4H3,(H2,24,28);6-11,13-14H,5,12H2,1-4H3,(H,27,28);1H/b25-14+;24-14+;.
What are the key properties of 4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzamide;4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoic acid;hydrobromide?
4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzamide;4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoic acid;hydrobromide has a molecular weight of 895.01 g/mol, XLogP of 10.63, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzamide;4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoic acid;hydrobromide is sourced from PubChem (CID 157138560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).