1-(N-[(E)-[4-(N-[4-[(E)-[2-hydroxypropyl(phenyl)hydrazinylidene]methyl]phenyl]anilino)phenyl]methylideneamino]anilino)-3-(3-methylsulfanylphenyl)sulfanylpropan-2-ol

C45H45N5O2S2 — CID 59809406

About 1-(N-[(E)-[4-(N-[4-[(E)-[2-hydroxypropyl(phenyl)hydrazinylidene]methyl]phenyl]anilino)phenyl]methylideneamino]anilino)-3-(3-methylsulfanylphenyl)sulfanylpropan-2-ol

1-(N-[(E)-[4-(N-[4-[(E)-[2-hydroxypropyl(phenyl)hydrazinylidene]methyl]phenyl]anilino)phenyl]methylideneamino]anilino)-3-(3-methylsulfanylphenyl)sulfanylpropan-2-ol (PubChem CID 59809406) has the molecular formula C45H45N5O2S2 and a molecular weight of 752.02 g/mol. Its IUPAC name is 1-(N-[(E)-[4-(N-[4-[(E)-[2-hydroxypropyl(phenyl)hydrazinylidene]methyl]phenyl]anilino)phenyl]methylideneamino]anilino)-3-(3-methylsulfanylphenyl)sulfanylpropan-2-ol.

Molecular Properties

• Compound Name: 1-(N-[(E)-[4-(N-[4-[(E)-[2-hydroxypropyl(phenyl)hydrazinylidene]methyl]phenyl]anilino)phenyl]methylideneamino]anilino)-3-(3-methylsulfanylphenyl)sulfanylpropan-2-ol
• PubChem CID: 59809406
• Molecular Formula: C45H45N5O2S2
• Molecular Weight: 752.02 g/mol
• Exact Mass: 751.30
• IUPAC Name: 1-(N-[(E)-[4-(N-[4-[(E)-[2-hydroxypropyl(phenyl)hydrazinylidene]methyl]phenyl]anilino)phenyl]methylideneamino]anilino)-3-(3-methylsulfanylphenyl)sulfanylpropan-2-ol
• SMILES: CSc1cccc(SCC(O)CN(/N=C/c2ccc(N(c3ccccc3)c3ccc(/C=N/N(CC(C)O)c4ccccc4)cc3)cc2)c2ccccc2)c1
• InChI: InChI=1S/C45H45N5O2S2/c1-35(51)32-48(38-13-6-3-7-14-38)46-30-36-21-25-41(26-22-36)50(40-17-10-5-11-18-40)42-27-23-37(24-28-42)31-47-49(39-15-8-4-9-16-39)33-43(52)34-54-45-20-12-19-44(29-45)53-2/h3-31,35,43,51-52H,32-34H2,1-2H3/b46-30+,47-31+
• InChIKey: VLXKCKREUVOBJM-DWBUZRECSA-N
• XLogP: 10.09
• TPSA: 74.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.02
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(N-[(E)-[4-(N-[4-[(E)-[2-hydroxypropyl(phenyl)hydrazinylidene]methyl]phenyl]anilino)phenyl]methylideneamino]anilino)-3-(3-methylsulfanylphenyl)sulfanylpropan-2-ol?

The IUPAC name of 1-(N-[(E)-[4-(N-[4-[(E)-[2-hydroxypropyl(phenyl)hydrazinylidene]methyl]phenyl]anilino)phenyl]methylideneamino]anilino)-3-(3-methylsulfanylphenyl)sulfanylpropan-2-ol (CID 59809406) is 1-(N-[(E)-[4-(N-[4-[(E)-[2-hydroxypropyl(phenyl)hydrazinylidene]methyl]phenyl]anilino)phenyl]methylideneamino]anilino)-3-(3-methylsulfanylphenyl)sulfanylpropan-2-ol.

What is the SMILES notation for 1-(N-[(E)-[4-(N-[4-[(E)-[2-hydroxypropyl(phenyl)hydrazinylidene]methyl]phenyl]anilino)phenyl]methylideneamino]anilino)-3-(3-methylsulfanylphenyl)sulfanylpropan-2-ol?

The canonical SMILES for 1-(N-[(E)-[4-(N-[4-[(E)-[2-hydroxypropyl(phenyl)hydrazinylidene]methyl]phenyl]anilino)phenyl]methylideneamino]anilino)-3-(3-methylsulfanylphenyl)sulfanylpropan-2-ol is CSc1cccc(SCC(O)CN(/N=C/c2ccc(N(c3ccccc3)c3ccc(/C=N/N(CC(C)O)c4ccccc4)cc3)cc2)c2ccccc2)c1.

What is the InChIKey of 1-(N-[(E)-[4-(N-[4-[(E)-[2-hydroxypropyl(phenyl)hydrazinylidene]methyl]phenyl]anilino)phenyl]methylideneamino]anilino)-3-(3-methylsulfanylphenyl)sulfanylpropan-2-ol?

The InChIKey is VLXKCKREUVOBJM-DWBUZRECSA-N. The full InChI is InChI=1S/C45H45N5O2S2/c1-35(51)32-48(38-13-6-3-7-14-38)46-30-36-21-25-41(26-22-36)50(40-17-10-5-11-18-40)42-27-23-37(24-28-42)31-47-49(39-15-8-4-9-16-39)33-43(52)34-54-45-20-12-19-44(29-45)53-2/h3-31,35,43,51-52H,32-34H2,1-2H3/b46-30+,47-31+.

What are the key properties of 1-(N-[(E)-[4-(N-[4-[(E)-[2-hydroxypropyl(phenyl)hydrazinylidene]methyl]phenyl]anilino)phenyl]methylideneamino]anilino)-3-(3-methylsulfanylphenyl)sulfanylpropan-2-ol?

1-(N-[(E)-[4-(N-[4-[(E)-[2-hydroxypropyl(phenyl)hydrazinylidene]methyl]phenyl]anilino)phenyl]methylideneamino]anilino)-3-(3-methylsulfanylphenyl)sulfanylpropan-2-ol has a molecular weight of 752.02 g/mol, XLogP of 10.09, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(N-[(E)-[4-(N-[4-[(E)-[2-hydroxypropyl(phenyl)hydrazinylidene]methyl]phenyl]anilino)phenyl]methylideneamino]anilino)-3-(3-methylsulfanylphenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 59809406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).