methyl N-[(1Z)-4-[5-(benzhydrylideneamino)-2-[methyl(oxan-2-yl)amino]phenyl]-3-methylidenepenta-1,4-dienyl]ethanimidothioate

C34H37N3OS — CID 165127141

IUPACmethyl N-[(1Z)-4-[5-(benzhydrylideneamino)-2-[methyl(oxan-2-yl)amino]phenyl]-3-methylidenepenta-1,4-dienyl]ethanimidothioate
SMILESC=C(/C=C\N=C(/C)SC)C(=C)c1cc(N=C(c2ccccc2)c2ccccc2)ccc1N(C)C1CCCCO1
InChIInChI=1S/C34H37N3OS/c1-25(21-22-35-27(3)39-5)26(2)31-24-30(19-20-32(31)37(4)33-18-12-13-23-38-33)36-34(28-14-8-6-9-15-28)29-16-10-7-11-17-29/h6-11,14-17,19-22,24,33H,1-2,12-13,18,23H2,3-5H3/b22-21-,35-27+
InChIKeyWEVKHHSCECFMCW-MOUDLYRUSA-N
MW535.76 g/mol
LogP8.68
Rot. Bonds9

About methyl N-[(1Z)-4-[5-(benzhydrylideneamino)-2-[methyl(oxan-2-yl)amino]phenyl]-3-methylidenepenta-1,4-dienyl]ethanimidothioate

methyl N-[(1Z)-4-[5-(benzhydrylideneamino)-2-[methyl(oxan-2-yl)amino]phenyl]-3-methylidenepenta-1,4-dienyl]ethanimidothioate (PubChem CID 165127141) has the molecular formula C34H37N3OS and a molecular weight of 535.76 g/mol. Its IUPAC name is methyl N-[(1Z)-4-[5-(benzhydrylideneamino)-2-[methyl(oxan-2-yl)amino]phenyl]-3-methylidenepenta-1,4-dienyl]ethanimidothioate.

Molecular Properties

Compound Namemethyl N-[(1Z)-4-[5-(benzhydrylideneamino)-2-[methyl(oxan-2-yl)amino]phenyl]-3-methylidenepenta-1,4-dienyl]ethanimidothioate
PubChem CID165127141
Molecular FormulaC34H37N3OS
Molecular Weight535.76 g/mol
Exact Mass535.27
IUPAC Namemethyl N-[(1Z)-4-[5-(benzhydrylideneamino)-2-[methyl(oxan-2-yl)amino]phenyl]-3-methylidenepenta-1,4-dienyl]ethanimidothioate
SMILESC=C(/C=C\N=C(/C)SC)C(=C)c1cc(N=C(c2ccccc2)c2ccccc2)ccc1N(C)C1CCCCO1
InChIInChI=1S/C34H37N3OS/c1-25(21-22-35-27(3)39-5)26(2)31-24-30(19-20-32(31)37(4)33-18-12-13-23-38-33)36-34(28-14-8-6-9-15-28)29-16-10-7-11-17-29/h6-11,14-17,19-22,24,33H,1-2,12-13,18,23H2,3-5H3/b22-21-,35-27+
InChIKeyWEVKHHSCECFMCW-MOUDLYRUSA-N
XLogP8.68
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.76
LogP ≤ 58.68
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1Z)-4-[5-(benzhydrylideneamino)-2-[methyl(oxan-2-yl)amino]phenyl]-3-methylidenepenta-1,4-dienyl]ethanimidothioate?
The IUPAC name of methyl N-[(1Z)-4-[5-(benzhydrylideneamino)-2-[methyl(oxan-2-yl)amino]phenyl]-3-methylidenepenta-1,4-dienyl]ethanimidothioate (CID 165127141) is methyl N-[(1Z)-4-[5-(benzhydrylideneamino)-2-[methyl(oxan-2-yl)amino]phenyl]-3-methylidenepenta-1,4-dienyl]ethanimidothioate.
What is the SMILES notation for methyl N-[(1Z)-4-[5-(benzhydrylideneamino)-2-[methyl(oxan-2-yl)amino]phenyl]-3-methylidenepenta-1,4-dienyl]ethanimidothioate?
The canonical SMILES for methyl N-[(1Z)-4-[5-(benzhydrylideneamino)-2-[methyl(oxan-2-yl)amino]phenyl]-3-methylidenepenta-1,4-dienyl]ethanimidothioate is C=C(/C=C\N=C(/C)SC)C(=C)c1cc(N=C(c2ccccc2)c2ccccc2)ccc1N(C)C1CCCCO1.
What is the InChIKey of methyl N-[(1Z)-4-[5-(benzhydrylideneamino)-2-[methyl(oxan-2-yl)amino]phenyl]-3-methylidenepenta-1,4-dienyl]ethanimidothioate?
The InChIKey is WEVKHHSCECFMCW-MOUDLYRUSA-N. The full InChI is InChI=1S/C34H37N3OS/c1-25(21-22-35-27(3)39-5)26(2)31-24-30(19-20-32(31)37(4)33-18-12-13-23-38-33)36-34(28-14-8-6-9-15-28)29-16-10-7-11-17-29/h6-11,14-17,19-22,24,33H,1-2,12-13,18,23H2,3-5H3/b22-21-,35-27+.
What are the key properties of methyl N-[(1Z)-4-[5-(benzhydrylideneamino)-2-[methyl(oxan-2-yl)amino]phenyl]-3-methylidenepenta-1,4-dienyl]ethanimidothioate?
methyl N-[(1Z)-4-[5-(benzhydrylideneamino)-2-[methyl(oxan-2-yl)amino]phenyl]-3-methylidenepenta-1,4-dienyl]ethanimidothioate has a molecular weight of 535.76 g/mol, XLogP of 8.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1Z)-4-[5-(benzhydrylideneamino)-2-[methyl(oxan-2-yl)amino]phenyl]-3-methylidenepenta-1,4-dienyl]ethanimidothioate is sourced from PubChem (CID 165127141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).