2-[2-[4-[2-hydroxyimino-3-[4-[2-(9-oxothioxanthen-2-yl)oxyethoxy]phenyl]propyl]phenoxy]ethoxy]thioxanthen-9-one

C45H35NO7S2 — CID 167430697

IUPAC2-[2-[4-[2-hydroxyimino-3-[4-[2-(9-oxothioxanthen-2-yl)oxyethoxy]phenyl]propyl]phenoxy]ethoxy]thioxanthen-9-one
SMILESO=c1c2ccccc2sc2ccc(OCCOc3ccc(CC(Cc4ccc(OCCOc5ccc6sc7ccccc7c(=O)c6c5)cc4)=NO)cc3)cc12
InChIInChI=1S/C45H35NO7S2/c47-44-36-5-1-3-7-40(36)54-42-19-17-34(27-38(42)44)52-23-21-50-32-13-9-29(10-14-32)25-31(46-49)26-30-11-15-33(16-12-30)51-22-24-53-35-18-20-43-39(28-35)45(48)37-6-2-4-8-41(37)55-43/h1-20,27-28,49H,21-26H2
InChIKeyLLOKOKUGSKFSJA-UHFFFAOYSA-N
MW765.91 g/mol
LogP9.67
Rot. Bonds14

About 2-[2-[4-[2-hydroxyimino-3-[4-[2-(9-oxothioxanthen-2-yl)oxyethoxy]phenyl]propyl]phenoxy]ethoxy]thioxanthen-9-one

2-[2-[4-[2-hydroxyimino-3-[4-[2-(9-oxothioxanthen-2-yl)oxyethoxy]phenyl]propyl]phenoxy]ethoxy]thioxanthen-9-one (PubChem CID 167430697) has the molecular formula C45H35NO7S2 and a molecular weight of 765.91 g/mol. Its IUPAC name is 2-[2-[4-[2-hydroxyimino-3-[4-[2-(9-oxothioxanthen-2-yl)oxyethoxy]phenyl]propyl]phenoxy]ethoxy]thioxanthen-9-one.

Molecular Properties

Compound Name2-[2-[4-[2-hydroxyimino-3-[4-[2-(9-oxothioxanthen-2-yl)oxyethoxy]phenyl]propyl]phenoxy]ethoxy]thioxanthen-9-one
PubChem CID167430697
Molecular FormulaC45H35NO7S2
Molecular Weight765.91 g/mol
Exact Mass765.19
IUPAC Name2-[2-[4-[2-hydroxyimino-3-[4-[2-(9-oxothioxanthen-2-yl)oxyethoxy]phenyl]propyl]phenoxy]ethoxy]thioxanthen-9-one
SMILESO=c1c2ccccc2sc2ccc(OCCOc3ccc(CC(Cc4ccc(OCCOc5ccc6sc7ccccc7c(=O)c6c5)cc4)=NO)cc3)cc12
InChIInChI=1S/C45H35NO7S2/c47-44-36-5-1-3-7-40(36)54-42-19-17-34(27-38(42)44)52-23-21-50-32-13-9-29(10-14-32)25-31(46-49)26-30-11-15-33(16-12-30)51-22-24-53-35-18-20-43-39(28-35)45(48)37-6-2-4-8-41(37)55-43/h1-20,27-28,49H,21-26H2
InChIKeyLLOKOKUGSKFSJA-UHFFFAOYSA-N
XLogP9.67
TPSA103.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.91
LogP ≤ 59.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxypropoxy)thioxanthen-9-one
CID 143903572
3-(9-oxothioxanthen-2-yl)oxypropanoic acid
CID 67352192
2-ethoxythioxanthen-9-one
CID 14150410
CID 174036817
CID 174036817
2-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate
CID 118603261
2-[3-[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxy]-2,2-bis[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxymethyl]propoxy]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 59601977
2-[bis(2-hydroxyethyl)amino]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 123638637
(9-oxothioxanthen-2-yl) 2-bromoacetate
CID 118069117
3-[diethyl-[3-(9-oxothioxanthen-2-yl)oxypropyl]azaniumyl]propyl hydrogen phosphate
CID 140743462
2-[3-oxo-4-(9-oxothioxanthen-2-yl)oxybutan-2-yl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 148664093
2-(3-methoxy-3-methyl-2-oxobutoxy)thioxanthen-9-one
CID 143687369
N,N-bis(2-hydroxyethyl)-2-(9-oxothioxanthen-2-yl)oxyacetamide
CID 58434152

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-hydroxyimino-3-[4-[2-(9-oxothioxanthen-2-yl)oxyethoxy]phenyl]propyl]phenoxy]ethoxy]thioxanthen-9-one?
The IUPAC name of 2-[2-[4-[2-hydroxyimino-3-[4-[2-(9-oxothioxanthen-2-yl)oxyethoxy]phenyl]propyl]phenoxy]ethoxy]thioxanthen-9-one (CID 167430697) is 2-[2-[4-[2-hydroxyimino-3-[4-[2-(9-oxothioxanthen-2-yl)oxyethoxy]phenyl]propyl]phenoxy]ethoxy]thioxanthen-9-one.
What is the SMILES notation for 2-[2-[4-[2-hydroxyimino-3-[4-[2-(9-oxothioxanthen-2-yl)oxyethoxy]phenyl]propyl]phenoxy]ethoxy]thioxanthen-9-one?
The canonical SMILES for 2-[2-[4-[2-hydroxyimino-3-[4-[2-(9-oxothioxanthen-2-yl)oxyethoxy]phenyl]propyl]phenoxy]ethoxy]thioxanthen-9-one is O=c1c2ccccc2sc2ccc(OCCOc3ccc(CC(Cc4ccc(OCCOc5ccc6sc7ccccc7c(=O)c6c5)cc4)=NO)cc3)cc12.
What is the InChIKey of 2-[2-[4-[2-hydroxyimino-3-[4-[2-(9-oxothioxanthen-2-yl)oxyethoxy]phenyl]propyl]phenoxy]ethoxy]thioxanthen-9-one?
The InChIKey is LLOKOKUGSKFSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35NO7S2/c47-44-36-5-1-3-7-40(36)54-42-19-17-34(27-38(42)44)52-23-21-50-32-13-9-29(10-14-32)25-31(46-49)26-30-11-15-33(16-12-30)51-22-24-53-35-18-20-43-39(28-35)45(48)37-6-2-4-8-41(37)55-43/h1-20,27-28,49H,21-26H2.
What are the key properties of 2-[2-[4-[2-hydroxyimino-3-[4-[2-(9-oxothioxanthen-2-yl)oxyethoxy]phenyl]propyl]phenoxy]ethoxy]thioxanthen-9-one?
2-[2-[4-[2-hydroxyimino-3-[4-[2-(9-oxothioxanthen-2-yl)oxyethoxy]phenyl]propyl]phenoxy]ethoxy]thioxanthen-9-one has a molecular weight of 765.91 g/mol, XLogP of 9.67, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-hydroxyimino-3-[4-[2-(9-oxothioxanthen-2-yl)oxyethoxy]phenyl]propyl]phenoxy]ethoxy]thioxanthen-9-one is sourced from PubChem (CID 167430697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).