N-[(E)-[4-[(E)-4-[2,6-dimethyl-4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]but-2-enoxy]-3,5-dimethylphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

C40H38N6O2S2 — CID 139235135

IUPACN-[(E)-[4-[(E)-4-[2,6-dimethyl-4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]but-2-enoxy]-3,5-dimethylphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESCc1cc(/C=N/Nc2nc(-c3ccccc3)cs2)cc(C)c1OC/C=C/COc1c(C)cc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1C
InChIInChI=1S/C40H38N6O2S2/c1-27-19-31(23-41-45-39-43-35(25-49-39)33-13-7-5-8-14-33)20-28(2)37(27)47-17-11-12-18-48-38-29(3)21-32(22-30(38)4)24-42-46-40-44-36(26-50-40)34-15-9-6-10-16-34/h5-16,19-26H,17-18H2,1-4H3,(H,43,45)(H,44,46)/b12-11+,41-23+,42-24+
InChIKeyZVWAGHUXKBWOGX-RITUCXHOSA-N
MW698.92 g/mol
LogP10.07
Rot. Bonds14

About N-[(E)-[4-[(E)-4-[2,6-dimethyl-4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]but-2-enoxy]-3,5-dimethylphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

N-[(E)-[4-[(E)-4-[2,6-dimethyl-4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]but-2-enoxy]-3,5-dimethylphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 139235135) has the molecular formula C40H38N6O2S2 and a molecular weight of 698.92 g/mol. Its IUPAC name is N-[(E)-[4-[(E)-4-[2,6-dimethyl-4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]but-2-enoxy]-3,5-dimethylphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-[4-[(E)-4-[2,6-dimethyl-4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]but-2-enoxy]-3,5-dimethylphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
PubChem CID139235135
Molecular FormulaC40H38N6O2S2
Molecular Weight698.92 g/mol
Exact Mass698.25
IUPAC NameN-[(E)-[4-[(E)-4-[2,6-dimethyl-4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]but-2-enoxy]-3,5-dimethylphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESCc1cc(/C=N/Nc2nc(-c3ccccc3)cs2)cc(C)c1OC/C=C/COc1c(C)cc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1C
InChIInChI=1S/C40H38N6O2S2/c1-27-19-31(23-41-45-39-43-35(25-49-39)33-13-7-5-8-14-33)20-28(2)37(27)47-17-11-12-18-48-38-29(3)21-32(22-30(38)4)24-42-46-40-44-36(26-50-40)34-15-9-6-10-16-34/h5-16,19-26H,17-18H2,1-4H3,(H,43,45)(H,44,46)/b12-11+,41-23+,42-24+
InChIKeyZVWAGHUXKBWOGX-RITUCXHOSA-N
XLogP10.07
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.92
LogP ≤ 510.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-[4-[(E)-4-[2,6-dimethyl-4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]but-2-enoxy]-3,5-dimethylphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine with MolForge

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Related Compounds

N-[(4-ethoxy-3-methylphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577238
5-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 168577394
N-[(3,5-dimethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576843
N-[(3,4-diethoxy-5-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578906
N-[(3-fluoro-5-methylphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577384
N-[(Z)-(3-ethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 27277708
N-[[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578224
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578846
N-[(4-ethoxy-3,5-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617223
ethyl 2-[2-ethoxy-6-iodo-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168578386
3-methoxy-5-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzene-1,2-diol
CID 135571881
N-[(4-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579078

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(E)-4-[2,6-dimethyl-4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]but-2-enoxy]-3,5-dimethylphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-[4-[(E)-4-[2,6-dimethyl-4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]but-2-enoxy]-3,5-dimethylphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 139235135) is N-[(E)-[4-[(E)-4-[2,6-dimethyl-4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]but-2-enoxy]-3,5-dimethylphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-[4-[(E)-4-[2,6-dimethyl-4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]but-2-enoxy]-3,5-dimethylphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-[4-[(E)-4-[2,6-dimethyl-4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]but-2-enoxy]-3,5-dimethylphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is Cc1cc(/C=N/Nc2nc(-c3ccccc3)cs2)cc(C)c1OC/C=C/COc1c(C)cc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1C.
What is the InChIKey of N-[(E)-[4-[(E)-4-[2,6-dimethyl-4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]but-2-enoxy]-3,5-dimethylphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is ZVWAGHUXKBWOGX-RITUCXHOSA-N. The full InChI is InChI=1S/C40H38N6O2S2/c1-27-19-31(23-41-45-39-43-35(25-49-39)33-13-7-5-8-14-33)20-28(2)37(27)47-17-11-12-18-48-38-29(3)21-32(22-30(38)4)24-42-46-40-44-36(26-50-40)34-15-9-6-10-16-34/h5-16,19-26H,17-18H2,1-4H3,(H,43,45)(H,44,46)/b12-11+,41-23+,42-24+.
What are the key properties of N-[(E)-[4-[(E)-4-[2,6-dimethyl-4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]but-2-enoxy]-3,5-dimethylphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
N-[(E)-[4-[(E)-4-[2,6-dimethyl-4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]but-2-enoxy]-3,5-dimethylphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 698.92 g/mol, XLogP of 10.07, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(E)-4-[2,6-dimethyl-4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]but-2-enoxy]-3,5-dimethylphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 139235135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).