[(E)-[(Z)-4-[4-(4-benzoylphenyl)sulfanylphenyl]-1-(4-chlorophenyl)sulfanylhex-4-en-3-ylidene]amino] diethyl phosphate

C35H35ClNO5PS2 — CID 89202049

IUPAC[(E)-[(Z)-4-[4-(4-benzoylphenyl)sulfanylphenyl]-1-(4-chlorophenyl)sulfanylhex-4-en-3-ylidene]amino] diethyl phosphate
SMILESC/C=C(C(\CCSc1ccc(Cl)cc1)=N\OP(=O)(OCC)OCC)/c1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C35H35ClNO5PS2/c1-4-33(34(37-42-43(39,40-5-2)41-6-3)24-25-44-30-22-16-29(36)17-23-30)26-12-18-31(19-13-26)45-32-20-14-28(15-21-32)35(38)27-10-8-7-9-11-27/h4,7-23H,5-6,24-25H2,1-3H3/b33-4-,37-34+
InChIKeyOFETVAHGTNKYEF-XLBXGBAKSA-N
MW680.23 g/mol
LogP10.86
Rot. Bonds16

About [(E)-[(Z)-4-[4-(4-benzoylphenyl)sulfanylphenyl]-1-(4-chlorophenyl)sulfanylhex-4-en-3-ylidene]amino] diethyl phosphate

[(E)-[(Z)-4-[4-(4-benzoylphenyl)sulfanylphenyl]-1-(4-chlorophenyl)sulfanylhex-4-en-3-ylidene]amino] diethyl phosphate (PubChem CID 89202049) has the molecular formula C35H35ClNO5PS2 and a molecular weight of 680.23 g/mol. Its IUPAC name is [(E)-[(Z)-4-[4-(4-benzoylphenyl)sulfanylphenyl]-1-(4-chlorophenyl)sulfanylhex-4-en-3-ylidene]amino] diethyl phosphate.

Molecular Properties

Compound Name[(E)-[(Z)-4-[4-(4-benzoylphenyl)sulfanylphenyl]-1-(4-chlorophenyl)sulfanylhex-4-en-3-ylidene]amino] diethyl phosphate
PubChem CID89202049
Molecular FormulaC35H35ClNO5PS2
Molecular Weight680.23 g/mol
Exact Mass679.14
IUPAC Name[(E)-[(Z)-4-[4-(4-benzoylphenyl)sulfanylphenyl]-1-(4-chlorophenyl)sulfanylhex-4-en-3-ylidene]amino] diethyl phosphate
SMILESC/C=C(C(\CCSc1ccc(Cl)cc1)=N\OP(=O)(OCC)OCC)/c1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C35H35ClNO5PS2/c1-4-33(34(37-42-43(39,40-5-2)41-6-3)24-25-44-30-22-16-29(36)17-23-30)26-12-18-31(19-13-26)45-32-20-14-28(15-21-32)35(38)27-10-8-7-9-11-27/h4,7-23H,5-6,24-25H2,1-3H3/b33-4-,37-34+
InChIKeyOFETVAHGTNKYEF-XLBXGBAKSA-N
XLogP10.86
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.23
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate
CID 76782050
[(Z)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutan-2-ylidene]amino] acetate
CID 129159667
[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate
CID 76562902
4-[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutylidene]amino]butan-2-one
CID 118281972
[[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] benzoate
CID 76562828
(2E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-2-(1-hydroxyethoxyimino)butan-1-one
CID 172933674
diethyl [(E)-1-phenylpent-4-enylideneamino] phosphate
CID 24950663
1-diethoxyphosphoryl-4-phenylsulfanylbutan-2-one
CID 10860046
[[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2,2-trifluoroacetate
CID 76562930
2-(4-benzoylphenyl)sulfanylethyl formate
CID 89028971
[[5-(4-chlorophenyl)sulfanyl-2-[4-[4-(1-phenylethenyl)phenyl]sulfanylphenyl]pent-1-en-3-ylidene]amino]methyl hexanoate
CID 123751351
[[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] phenyl carbonate
CID 76562858

Frequently Asked Questions

What is the IUPAC name of [(E)-[(Z)-4-[4-(4-benzoylphenyl)sulfanylphenyl]-1-(4-chlorophenyl)sulfanylhex-4-en-3-ylidene]amino] diethyl phosphate?
The IUPAC name of [(E)-[(Z)-4-[4-(4-benzoylphenyl)sulfanylphenyl]-1-(4-chlorophenyl)sulfanylhex-4-en-3-ylidene]amino] diethyl phosphate (CID 89202049) is [(E)-[(Z)-4-[4-(4-benzoylphenyl)sulfanylphenyl]-1-(4-chlorophenyl)sulfanylhex-4-en-3-ylidene]amino] diethyl phosphate.
What is the SMILES notation for [(E)-[(Z)-4-[4-(4-benzoylphenyl)sulfanylphenyl]-1-(4-chlorophenyl)sulfanylhex-4-en-3-ylidene]amino] diethyl phosphate?
The canonical SMILES for [(E)-[(Z)-4-[4-(4-benzoylphenyl)sulfanylphenyl]-1-(4-chlorophenyl)sulfanylhex-4-en-3-ylidene]amino] diethyl phosphate is C/C=C(C(\CCSc1ccc(Cl)cc1)=N\OP(=O)(OCC)OCC)/c1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of [(E)-[(Z)-4-[4-(4-benzoylphenyl)sulfanylphenyl]-1-(4-chlorophenyl)sulfanylhex-4-en-3-ylidene]amino] diethyl phosphate?
The InChIKey is OFETVAHGTNKYEF-XLBXGBAKSA-N. The full InChI is InChI=1S/C35H35ClNO5PS2/c1-4-33(34(37-42-43(39,40-5-2)41-6-3)24-25-44-30-22-16-29(36)17-23-30)26-12-18-31(19-13-26)45-32-20-14-28(15-21-32)35(38)27-10-8-7-9-11-27/h4,7-23H,5-6,24-25H2,1-3H3/b33-4-,37-34+.
What are the key properties of [(E)-[(Z)-4-[4-(4-benzoylphenyl)sulfanylphenyl]-1-(4-chlorophenyl)sulfanylhex-4-en-3-ylidene]amino] diethyl phosphate?
[(E)-[(Z)-4-[4-(4-benzoylphenyl)sulfanylphenyl]-1-(4-chlorophenyl)sulfanylhex-4-en-3-ylidene]amino] diethyl phosphate has a molecular weight of 680.23 g/mol, XLogP of 10.86, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(Z)-4-[4-(4-benzoylphenyl)sulfanylphenyl]-1-(4-chlorophenyl)sulfanylhex-4-en-3-ylidene]amino] diethyl phosphate is sourced from PubChem (CID 89202049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).