methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-ethyl-2-fluoro-3-hydroxyphenyl)-N-methoxycarbonylethanimidothioate

C26H29FN4O5S — CID 59511874

IUPACmethyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-ethyl-2-fluoro-3-hydroxyphenyl)-N-methoxycarbonylethanimidothioate
SMILESCCc1cc(O)c(F)c(C(=N/c2ccc(C#N)c(CNC(=O)OC(C)(C)C)c2)/C(=N/C(=O)OC)SC)c1
InChIInChI=1S/C26H29FN4O5S/c1-7-15-10-19(21(27)20(32)11-15)22(23(37-6)31-25(34)35-5)30-18-9-8-16(13-28)17(12-18)14-29-24(33)36-26(2,3)4/h8-12,32H,7,14H2,1-6H3,(H,29,33)/b30-22-,31-23-
InChIKeyUWQJPNDAJONGPI-USBDYYCYSA-N
MW528.61 g/mol
LogP5.64
Rot. Bonds6

About methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-ethyl-2-fluoro-3-hydroxyphenyl)-N-methoxycarbonylethanimidothioate

methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-ethyl-2-fluoro-3-hydroxyphenyl)-N-methoxycarbonylethanimidothioate (PubChem CID 59511874) has the molecular formula C26H29FN4O5S and a molecular weight of 528.61 g/mol. Its IUPAC name is methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-ethyl-2-fluoro-3-hydroxyphenyl)-N-methoxycarbonylethanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-ethyl-2-fluoro-3-hydroxyphenyl)-N-methoxycarbonylethanimidothioate
PubChem CID59511874
Molecular FormulaC26H29FN4O5S
Molecular Weight528.61 g/mol
Exact Mass528.18
IUPAC Namemethyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-ethyl-2-fluoro-3-hydroxyphenyl)-N-methoxycarbonylethanimidothioate
SMILESCCc1cc(O)c(F)c(C(=N/c2ccc(C#N)c(CNC(=O)OC(C)(C)C)c2)/C(=N/C(=O)OC)SC)c1
InChIInChI=1S/C26H29FN4O5S/c1-7-15-10-19(21(27)20(32)11-15)22(23(37-6)31-25(34)35-5)30-18-9-8-16(13-28)17(12-18)14-29-24(33)36-26(2,3)4/h8-12,32H,7,14H2,1-6H3,(H,29,33)/b30-22-,31-23-
InChIKeyUWQJPNDAJONGPI-USBDYYCYSA-N
XLogP5.64
TPSA133.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 55.64
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 methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-ethyl-2-fluoro-3-hydroxyphenyl)-N-methoxycarbonylethanimidothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-ethyl-2-fluoro-3-hydroxyphenyl)-N-methoxycarbonylethanimidothioate?
The IUPAC name of methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-ethyl-2-fluoro-3-hydroxyphenyl)-N-methoxycarbonylethanimidothioate (CID 59511874) is methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-ethyl-2-fluoro-3-hydroxyphenyl)-N-methoxycarbonylethanimidothioate.
What is the SMILES notation for methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-ethyl-2-fluoro-3-hydroxyphenyl)-N-methoxycarbonylethanimidothioate?
The canonical SMILES for methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-ethyl-2-fluoro-3-hydroxyphenyl)-N-methoxycarbonylethanimidothioate is CCc1cc(O)c(F)c(C(=N/c2ccc(C#N)c(CNC(=O)OC(C)(C)C)c2)/C(=N/C(=O)OC)SC)c1.
What is the InChIKey of methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-ethyl-2-fluoro-3-hydroxyphenyl)-N-methoxycarbonylethanimidothioate?
The InChIKey is UWQJPNDAJONGPI-USBDYYCYSA-N. The full InChI is InChI=1S/C26H29FN4O5S/c1-7-15-10-19(21(27)20(32)11-15)22(23(37-6)31-25(34)35-5)30-18-9-8-16(13-28)17(12-18)14-29-24(33)36-26(2,3)4/h8-12,32H,7,14H2,1-6H3,(H,29,33)/b30-22-,31-23-.
What are the key properties of methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-ethyl-2-fluoro-3-hydroxyphenyl)-N-methoxycarbonylethanimidothioate?
methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-ethyl-2-fluoro-3-hydroxyphenyl)-N-methoxycarbonylethanimidothioate has a molecular weight of 528.61 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-ethyl-2-fluoro-3-hydroxyphenyl)-N-methoxycarbonylethanimidothioate is sourced from PubChem (CID 59511874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).