methyl (4Z)-4-phenyl-4-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methoxyimino]butanoate

C28H26N2O4S — CID 86589820

IUPACmethyl (4Z)-4-phenyl-4-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methoxyimino]butanoate
SMILESCOC(=O)CC/C(=N/OCc1ccc(OCc2csc(-c3ccccc3)n2)cc1)c1ccccc1
InChIInChI=1S/C28H26N2O4S/c1-32-27(31)17-16-26(22-8-4-2-5-9-22)30-34-18-21-12-14-25(15-13-21)33-19-24-20-35-28(29-24)23-10-6-3-7-11-23/h2-15,20H,16-19H2,1H3/b30-26-
InChIKeyLVHAIQNYXJRWTR-BXVZCJGGSA-N
MW486.59 g/mol
LogP6.26
Rot. Bonds11

About methyl (4Z)-4-phenyl-4-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methoxyimino]butanoate

methyl (4Z)-4-phenyl-4-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methoxyimino]butanoate (PubChem CID 86589820) has the molecular formula C28H26N2O4S and a molecular weight of 486.59 g/mol. Its IUPAC name is methyl (4Z)-4-phenyl-4-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methoxyimino]butanoate.

Molecular Properties

Compound Namemethyl (4Z)-4-phenyl-4-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methoxyimino]butanoate
PubChem CID86589820
Molecular FormulaC28H26N2O4S
Molecular Weight486.59 g/mol
Exact Mass486.16
IUPAC Namemethyl (4Z)-4-phenyl-4-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methoxyimino]butanoate
SMILESCOC(=O)CC/C(=N/OCc1ccc(OCc2csc(-c3ccccc3)n2)cc1)c1ccccc1
InChIInChI=1S/C28H26N2O4S/c1-32-27(31)17-16-26(22-8-4-2-5-9-22)30-34-18-21-12-14-25(15-13-21)33-19-24-20-35-28(29-24)23-10-6-3-7-11-23/h2-15,20H,16-19H2,1H3/b30-26-
InChIKeyLVHAIQNYXJRWTR-BXVZCJGGSA-N
XLogP6.26
TPSA70.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (4Z)-4-phenyl-4-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methoxyimino]butanoate with MolForge

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Related Compounds

methyl (4E)-4-phenyl-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]methoxyimino]butanoate
CID 11730378
methyl 4-phenyl-4-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]butanoate
CID 54335741
methyl (4E)-4-phenyl-4-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]butanoate
CID 10950792
2-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]acetic acid
CID 86776513
2-[2-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetic acid
CID 68884558
1-[4-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]phenyl]ethanol
CID 18956566
3-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butanoic acid
CID 70842823
2-[2-[4-[(4-phenylphenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetate
CID 7745304
methyl 4-[[2-(4-carbamoylphenyl)-1,3-thiazol-4-yl]methoxy]benzoate
CID 60564920
methyl 3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 86695725
(4E)-4-[[4-[(2-methyl-5-phenyl-1H-pyrrol-3-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoic acid
CID 141242001
8-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-8-phenyloctanoic acid
CID 54356396

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-phenyl-4-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methoxyimino]butanoate?
The IUPAC name of methyl (4Z)-4-phenyl-4-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methoxyimino]butanoate (CID 86589820) is methyl (4Z)-4-phenyl-4-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methoxyimino]butanoate.
What is the SMILES notation for methyl (4Z)-4-phenyl-4-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methoxyimino]butanoate?
The canonical SMILES for methyl (4Z)-4-phenyl-4-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methoxyimino]butanoate is COC(=O)CC/C(=N/OCc1ccc(OCc2csc(-c3ccccc3)n2)cc1)c1ccccc1.
What is the InChIKey of methyl (4Z)-4-phenyl-4-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methoxyimino]butanoate?
The InChIKey is LVHAIQNYXJRWTR-BXVZCJGGSA-N. The full InChI is InChI=1S/C28H26N2O4S/c1-32-27(31)17-16-26(22-8-4-2-5-9-22)30-34-18-21-12-14-25(15-13-21)33-19-24-20-35-28(29-24)23-10-6-3-7-11-23/h2-15,20H,16-19H2,1H3/b30-26-.
What are the key properties of methyl (4Z)-4-phenyl-4-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methoxyimino]butanoate?
methyl (4Z)-4-phenyl-4-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methoxyimino]butanoate has a molecular weight of 486.59 g/mol, XLogP of 6.26, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-phenyl-4-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methoxyimino]butanoate is sourced from PubChem (CID 86589820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).