[(Z)-[[4-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]-2-methoxyphenyl]-1,2-oxazol-5-yl]-3-methoxyphenyl]-aminomethylidene]amino] acetate

C23H23N5O7 — CID 11990740

IUPAC[(Z)-[[4-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]-2-methoxyphenyl]-1,2-oxazol-5-yl]-3-methoxyphenyl]-aminomethylidene]amino] acetate
SMILESCOc1cc(/C(N)=N/OC(C)=O)ccc1-c1cc(-c2ccc(/C(N)=N/OC(C)=O)cc2OC)on1
InChIInChI=1S/C23H23N5O7/c1-12(29)33-27-22(24)14-5-7-16(19(9-14)31-3)18-11-21(35-26-18)17-8-6-15(10-20(17)32-4)23(25)28-34-13(2)30/h5-11H,1-4H3,(H2,24,27)(H2,25,28)
InChIKeyFQIQKTDFBYWXQR-UHFFFAOYSA-N
MW481.47 g/mol
LogP2.39
Rot. Bonds8

About [(Z)-[[4-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]-2-methoxyphenyl]-1,2-oxazol-5-yl]-3-methoxyphenyl]-aminomethylidene]amino] acetate

[(Z)-[[4-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]-2-methoxyphenyl]-1,2-oxazol-5-yl]-3-methoxyphenyl]-aminomethylidene]amino] acetate (PubChem CID 11990740) has the molecular formula C23H23N5O7 and a molecular weight of 481.47 g/mol. Its IUPAC name is [(Z)-[[4-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]-2-methoxyphenyl]-1,2-oxazol-5-yl]-3-methoxyphenyl]-aminomethylidene]amino] acetate.

Molecular Properties

Compound Name[(Z)-[[4-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]-2-methoxyphenyl]-1,2-oxazol-5-yl]-3-methoxyphenyl]-aminomethylidene]amino] acetate
PubChem CID11990740
Molecular FormulaC23H23N5O7
Molecular Weight481.47 g/mol
Exact Mass481.16
IUPAC Name[(Z)-[[4-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]-2-methoxyphenyl]-1,2-oxazol-5-yl]-3-methoxyphenyl]-aminomethylidene]amino] acetate
SMILESCOc1cc(/C(N)=N/OC(C)=O)ccc1-c1cc(-c2ccc(/C(N)=N/OC(C)=O)cc2OC)on1
InChIInChI=1S/C23H23N5O7/c1-12(29)33-27-22(24)14-5-7-16(19(9-14)31-3)18-11-21(35-26-18)17-8-6-15(10-20(17)32-4)23(25)28-34-13(2)30/h5-11H,1-4H3,(H2,24,27)(H2,25,28)
InChIKeyFQIQKTDFBYWXQR-UHFFFAOYSA-N
XLogP2.39
TPSA173.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-[[4-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]-2-methoxyphenyl]-1,2-oxazol-5-yl]-3-methoxyphenyl]-aminomethylidene]amino] acetate with MolForge

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Related Compounds

N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1,2-oxazol-5-yl]-3-methoxybenzenecarboximidamide;dihydrochloride
CID 136609914
3,5-bis(2,4-dimethoxyphenyl)-1,2-oxazole
CID 19586357
3-chloro-N'-methoxy-4-[3-[3-[(Z)-N'-methoxycarbamimidoyl]phenyl]-1,2-oxazol-5-yl]benzenecarboximidamide;trihydrochloride
CID 90664512
[(E)-[amino-(4-methylphenyl)methylidene]amino] acetate
CID 11401281
5-(2,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 16792916
[[amino(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate
CID 3146337
5-(4-fluoro-2-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117345967
5-(4-chloro-2-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117386909
[(E)-[[4-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]furan-2-yl]furan-2-yl]phenyl]-aminomethylidene]amino] acetate
CID 87536233
3-methoxy-4-(1,3-oxazol-5-yl)benzoic acid
CID 23577995
3-[2-methoxy-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-1,2-oxazole-5-carboxamide
CID 68866528
[[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 2213299

Frequently Asked Questions

What is the IUPAC name of [(Z)-[[4-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]-2-methoxyphenyl]-1,2-oxazol-5-yl]-3-methoxyphenyl]-aminomethylidene]amino] acetate?
The IUPAC name of [(Z)-[[4-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]-2-methoxyphenyl]-1,2-oxazol-5-yl]-3-methoxyphenyl]-aminomethylidene]amino] acetate (CID 11990740) is [(Z)-[[4-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]-2-methoxyphenyl]-1,2-oxazol-5-yl]-3-methoxyphenyl]-aminomethylidene]amino] acetate.
What is the SMILES notation for [(Z)-[[4-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]-2-methoxyphenyl]-1,2-oxazol-5-yl]-3-methoxyphenyl]-aminomethylidene]amino] acetate?
The canonical SMILES for [(Z)-[[4-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]-2-methoxyphenyl]-1,2-oxazol-5-yl]-3-methoxyphenyl]-aminomethylidene]amino] acetate is COc1cc(/C(N)=N/OC(C)=O)ccc1-c1cc(-c2ccc(/C(N)=N/OC(C)=O)cc2OC)on1.
What is the InChIKey of [(Z)-[[4-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]-2-methoxyphenyl]-1,2-oxazol-5-yl]-3-methoxyphenyl]-aminomethylidene]amino] acetate?
The InChIKey is FQIQKTDFBYWXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O7/c1-12(29)33-27-22(24)14-5-7-16(19(9-14)31-3)18-11-21(35-26-18)17-8-6-15(10-20(17)32-4)23(25)28-34-13(2)30/h5-11H,1-4H3,(H2,24,27)(H2,25,28).
What are the key properties of [(Z)-[[4-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]-2-methoxyphenyl]-1,2-oxazol-5-yl]-3-methoxyphenyl]-aminomethylidene]amino] acetate?
[(Z)-[[4-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]-2-methoxyphenyl]-1,2-oxazol-5-yl]-3-methoxyphenyl]-aminomethylidene]amino] acetate has a molecular weight of 481.47 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[[4-[3-[4-[(Z)-N'-acetyloxycarbamimidoyl]-2-methoxyphenyl]-1,2-oxazol-5-yl]-3-methoxyphenyl]-aminomethylidene]amino] acetate is sourced from PubChem (CID 11990740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).