methyl (1Z)-2-[4-bromo-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate

C25H29BrFN3O6S — CID 59511818

IUPACmethyl (1Z)-2-[4-bromo-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(Br)c(CNC(=O)OC(C)(C)C)c1)c1cc(OC)c(OC)cc1F
InChIInChI=1S/C25H29BrFN3O6S/c1-25(2,3)36-23(31)28-13-14-10-15(8-9-17(14)26)29-21(22(37-7)30-24(32)35-6)16-11-19(33-4)20(34-5)12-18(16)27/h8-12H,13H2,1-7H3,(H,28,31)/b29-21-,30-22-
InChIKeyPMTLUHOFDLEMQN-DHQAUHHZSA-N
MW598.49 g/mol
LogP6.28
Rot. Bonds7

About methyl (1Z)-2-[4-bromo-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate

methyl (1Z)-2-[4-bromo-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate (PubChem CID 59511818) has the molecular formula C25H29BrFN3O6S and a molecular weight of 598.49 g/mol. Its IUPAC name is methyl (1Z)-2-[4-bromo-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-2-[4-bromo-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
PubChem CID59511818
Molecular FormulaC25H29BrFN3O6S
Molecular Weight598.49 g/mol
Exact Mass597.09
IUPAC Namemethyl (1Z)-2-[4-bromo-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(Br)c(CNC(=O)OC(C)(C)C)c1)c1cc(OC)c(OC)cc1F
InChIInChI=1S/C25H29BrFN3O6S/c1-25(2,3)36-23(31)28-13-14-10-15(8-9-17(14)26)29-21(22(37-7)30-24(32)35-6)16-11-19(33-4)20(34-5)12-18(16)27/h8-12H,13H2,1-7H3,(H,28,31)/b29-21-,30-22-
InChIKeyPMTLUHOFDLEMQN-DHQAUHHZSA-N
XLogP6.28
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.49
LogP ≤ 56.28
H-Bond Donors ≤ 51
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-bromo-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-2-[4-bromo-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate?
The IUPAC name of methyl (1Z)-2-[4-bromo-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate (CID 59511818) is methyl (1Z)-2-[4-bromo-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate.
What is the SMILES notation for methyl (1Z)-2-[4-bromo-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate?
The canonical SMILES for methyl (1Z)-2-[4-bromo-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate is COC(=O)/N=C(SC)/C(=N\c1ccc(Br)c(CNC(=O)OC(C)(C)C)c1)c1cc(OC)c(OC)cc1F.
What is the InChIKey of methyl (1Z)-2-[4-bromo-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate?
The InChIKey is PMTLUHOFDLEMQN-DHQAUHHZSA-N. The full InChI is InChI=1S/C25H29BrFN3O6S/c1-25(2,3)36-23(31)28-13-14-10-15(8-9-17(14)26)29-21(22(37-7)30-24(32)35-6)16-11-19(33-4)20(34-5)12-18(16)27/h8-12H,13H2,1-7H3,(H,28,31)/b29-21-,30-22-.
What are the key properties of methyl (1Z)-2-[4-bromo-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate?
methyl (1Z)-2-[4-bromo-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate has a molecular weight of 598.49 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-2-[4-bromo-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate is sourced from PubChem (CID 59511818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).