methyl N-[(Z)-[(2Z)-2-butylidene-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-oxo-5-phenoxy-3-pyridinylidene]methyl]ethanimidothioate

C30H35N3O4S — CID 171500451

IUPACmethyl N-[(Z)-[(2Z)-2-butylidene-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-oxo-5-phenoxy-3-pyridinylidene]methyl]ethanimidothioate
SMILESCCC/C=c1/c(=C\N=C(/C)SC)cc(Oc2ccccc2)c(=O)n1-c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C30H35N3O4S/c1-7-8-17-26-22(20-31-21(2)38-6)18-27(36-25-15-10-9-11-16-25)28(34)33(26)24-14-12-13-23(19-24)32-29(35)37-30(3,4)5/h9-20H,7-8H2,1-6H3,(H,32,35)/b22-20-,26-17-,31-21+
InChIKeyKYVOBZHYWUVUGX-OTLBHIFPSA-N
MW533.69 g/mol
LogP6.08
Rot. Bonds7

About methyl N-[(Z)-[(2Z)-2-butylidene-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-oxo-5-phenoxy-3-pyridinylidene]methyl]ethanimidothioate

methyl N-[(Z)-[(2Z)-2-butylidene-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-oxo-5-phenoxy-3-pyridinylidene]methyl]ethanimidothioate (PubChem CID 171500451) has the molecular formula C30H35N3O4S and a molecular weight of 533.69 g/mol. Its IUPAC name is methyl N-[(Z)-[(2Z)-2-butylidene-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-oxo-5-phenoxy-3-pyridinylidene]methyl]ethanimidothioate.

Molecular Properties

Compound Namemethyl N-[(Z)-[(2Z)-2-butylidene-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-oxo-5-phenoxy-3-pyridinylidene]methyl]ethanimidothioate
PubChem CID171500451
Molecular FormulaC30H35N3O4S
Molecular Weight533.69 g/mol
Exact Mass533.23
IUPAC Namemethyl N-[(Z)-[(2Z)-2-butylidene-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-oxo-5-phenoxy-3-pyridinylidene]methyl]ethanimidothioate
SMILESCCC/C=c1/c(=C\N=C(/C)SC)cc(Oc2ccccc2)c(=O)n1-c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C30H35N3O4S/c1-7-8-17-26-22(20-31-21(2)38-6)18-27(36-25-15-10-9-11-16-25)28(34)33(26)24-14-12-13-23(19-24)32-29(35)37-30(3,4)5/h9-20H,7-8H2,1-6H3,(H,32,35)/b22-20-,26-17-,31-21+
InChIKeyKYVOBZHYWUVUGX-OTLBHIFPSA-N
XLogP6.08
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.69
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[(Z)-[(2Z)-2-butylidene-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-oxo-5-phenoxy-3-pyridinylidene]methyl]ethanimidothioate with MolForge

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Related Compounds

tert-butyl N-[3-[6-(4-fluorophenoxy)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;tert-butyl N-[3-[6-(4-fluorophenoxy)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;dichloromethane
CID 165065582
tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158
tert-butyl N-[3-(4-bromoimidazol-1-yl)phenyl]carbamate
CID 177240925
tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199
methyl 3-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]phenyl]propanoate
CID 173140306
tert-butyl N-[3-(2,2-dimethylpropylamino)phenyl]carbamate
CID 107239782
tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168506919
tert-butyl N-[3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate
CID 168669594
tert-butyl N-[4-[[3-(2-anilino-2-oxoethoxy)phenyl]carbamoyl]phenyl]carbamate
CID 55901961
tert-butyl N-[3-(3-methyl-2-oxo-5-pyrimidin-2-yl-1-pyridinyl)phenyl]carbamate
CID 123667225
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid
CID 72524578
tert-butyl N-[3-[(4-formylbenzoyl)amino]phenyl]carbamate
CID 134492042

Frequently Asked Questions

What is the IUPAC name of methyl N-[(Z)-[(2Z)-2-butylidene-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-oxo-5-phenoxy-3-pyridinylidene]methyl]ethanimidothioate?
The IUPAC name of methyl N-[(Z)-[(2Z)-2-butylidene-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-oxo-5-phenoxy-3-pyridinylidene]methyl]ethanimidothioate (CID 171500451) is methyl N-[(Z)-[(2Z)-2-butylidene-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-oxo-5-phenoxy-3-pyridinylidene]methyl]ethanimidothioate.
What is the SMILES notation for methyl N-[(Z)-[(2Z)-2-butylidene-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-oxo-5-phenoxy-3-pyridinylidene]methyl]ethanimidothioate?
The canonical SMILES for methyl N-[(Z)-[(2Z)-2-butylidene-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-oxo-5-phenoxy-3-pyridinylidene]methyl]ethanimidothioate is CCC/C=c1/c(=C\N=C(/C)SC)cc(Oc2ccccc2)c(=O)n1-c1cccc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl N-[(Z)-[(2Z)-2-butylidene-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-oxo-5-phenoxy-3-pyridinylidene]methyl]ethanimidothioate?
The InChIKey is KYVOBZHYWUVUGX-OTLBHIFPSA-N. The full InChI is InChI=1S/C30H35N3O4S/c1-7-8-17-26-22(20-31-21(2)38-6)18-27(36-25-15-10-9-11-16-25)28(34)33(26)24-14-12-13-23(19-24)32-29(35)37-30(3,4)5/h9-20H,7-8H2,1-6H3,(H,32,35)/b22-20-,26-17-,31-21+.
What are the key properties of methyl N-[(Z)-[(2Z)-2-butylidene-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-oxo-5-phenoxy-3-pyridinylidene]methyl]ethanimidothioate?
methyl N-[(Z)-[(2Z)-2-butylidene-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-oxo-5-phenoxy-3-pyridinylidene]methyl]ethanimidothioate has a molecular weight of 533.69 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(Z)-[(2Z)-2-butylidene-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-oxo-5-phenoxy-3-pyridinylidene]methyl]ethanimidothioate is sourced from PubChem (CID 171500451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).