methyl 4-[C-(2-phenylsulfanylethenyl)-N-(4-propan-2-ylphenyl)carbonimidoyl]oxybenzoate

C26H25NO3S — CID 91332175

IUPACmethyl 4-[C-(2-phenylsulfanylethenyl)-N-(4-propan-2-ylphenyl)carbonimidoyl]oxybenzoate
SMILESCOC(=O)c1ccc(O/C(C=CSc2ccccc2)=N/c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C26H25NO3S/c1-19(2)20-9-13-22(14-10-20)27-25(17-18-31-24-7-5-4-6-8-24)30-23-15-11-21(12-16-23)26(28)29-3/h4-19H,1-3H3/b18-17?,27-25+
InChIKeyZZTITTNURKCIRR-FHSBBDARSA-N
MW431.56 g/mol
LogP7.01
Rot. Bonds7

About methyl 4-[C-(2-phenylsulfanylethenyl)-N-(4-propan-2-ylphenyl)carbonimidoyl]oxybenzoate

methyl 4-[C-(2-phenylsulfanylethenyl)-N-(4-propan-2-ylphenyl)carbonimidoyl]oxybenzoate (PubChem CID 91332175) has the molecular formula C26H25NO3S and a molecular weight of 431.56 g/mol. Its IUPAC name is methyl 4-[C-(2-phenylsulfanylethenyl)-N-(4-propan-2-ylphenyl)carbonimidoyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[C-(2-phenylsulfanylethenyl)-N-(4-propan-2-ylphenyl)carbonimidoyl]oxybenzoate
PubChem CID91332175
Molecular FormulaC26H25NO3S
Molecular Weight431.56 g/mol
Exact Mass431.16
IUPAC Namemethyl 4-[C-(2-phenylsulfanylethenyl)-N-(4-propan-2-ylphenyl)carbonimidoyl]oxybenzoate
SMILESCOC(=O)c1ccc(O/C(C=CSc2ccccc2)=N/c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C26H25NO3S/c1-19(2)20-9-13-22(14-10-20)27-25(17-18-31-24-7-5-4-6-8-24)30-23-15-11-21(12-16-23)26(28)29-3/h4-19H,1-3H3/b18-17?,27-25+
InChIKeyZZTITTNURKCIRR-FHSBBDARSA-N
XLogP7.01
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-phenoxy-N-(4-propan-2-ylphenyl)prop-2-enimidate
CID 90699433
phenyl N-(4-cyanophenyl)-3-phenylsulfanylprop-2-enimidate
CID 91231799
methyl 4-[(1S)-1-phenylsulfanylethyl]benzoate
CID 129404975
phenyl 3-(3-bromophenyl)sulfanyl-N-phenylprop-2-enimidate
CID 90789321
(E)-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 67997746
phenyl N-phenyl-3-pyrimidin-2-ylsulfanylprop-2-enimidate
CID 90720629
phenyl N-(4-acetylphenyl)-3-phenoxyprop-2-enimidate
CID 91481132
(4-methoxycarbonylphenyl) 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 12825841
methyl 4-methyl-3-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]benzoate
CID 9088297
4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 130452470
methyl 4-[(1R)-1-phenylethoxy]benzoate
CID 163226081
methyl 4-methoxycarbonyloxybenzoate
CID 584598

Frequently Asked Questions

What is the IUPAC name of methyl 4-[C-(2-phenylsulfanylethenyl)-N-(4-propan-2-ylphenyl)carbonimidoyl]oxybenzoate?
The IUPAC name of methyl 4-[C-(2-phenylsulfanylethenyl)-N-(4-propan-2-ylphenyl)carbonimidoyl]oxybenzoate (CID 91332175) is methyl 4-[C-(2-phenylsulfanylethenyl)-N-(4-propan-2-ylphenyl)carbonimidoyl]oxybenzoate.
What is the SMILES notation for methyl 4-[C-(2-phenylsulfanylethenyl)-N-(4-propan-2-ylphenyl)carbonimidoyl]oxybenzoate?
The canonical SMILES for methyl 4-[C-(2-phenylsulfanylethenyl)-N-(4-propan-2-ylphenyl)carbonimidoyl]oxybenzoate is COC(=O)c1ccc(O/C(C=CSc2ccccc2)=N/c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[C-(2-phenylsulfanylethenyl)-N-(4-propan-2-ylphenyl)carbonimidoyl]oxybenzoate?
The InChIKey is ZZTITTNURKCIRR-FHSBBDARSA-N. The full InChI is InChI=1S/C26H25NO3S/c1-19(2)20-9-13-22(14-10-20)27-25(17-18-31-24-7-5-4-6-8-24)30-23-15-11-21(12-16-23)26(28)29-3/h4-19H,1-3H3/b18-17?,27-25+.
What are the key properties of methyl 4-[C-(2-phenylsulfanylethenyl)-N-(4-propan-2-ylphenyl)carbonimidoyl]oxybenzoate?
methyl 4-[C-(2-phenylsulfanylethenyl)-N-(4-propan-2-ylphenyl)carbonimidoyl]oxybenzoate has a molecular weight of 431.56 g/mol, XLogP of 7.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[C-(2-phenylsulfanylethenyl)-N-(4-propan-2-ylphenyl)carbonimidoyl]oxybenzoate is sourced from PubChem (CID 91332175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).