[[5-(4-chlorophenyl)sulfanyl-2-[4-[4-(1-phenylethenyl)phenyl]sulfanylphenyl]pent-1-en-3-ylidene]amino]methyl hexanoate

C38H38ClNO2S2 — CID 123751351

IUPAC[[5-(4-chlorophenyl)sulfanyl-2-[4-[4-(1-phenylethenyl)phenyl]sulfanylphenyl]pent-1-en-3-ylidene]amino]methyl hexanoate
SMILESC=C(C(CCSc1ccc(Cl)cc1)=NCOC(=O)CCCCC)c1ccc(Sc2ccc(C(=C)c3ccccc3)cc2)cc1
InChIInChI=1S/C38H38ClNO2S2/c1-4-5-7-12-38(41)42-27-40-37(25-26-43-34-23-17-33(39)18-24-34)29(3)32-15-21-36(22-16-32)44-35-19-13-31(14-20-35)28(2)30-10-8-6-9-11-30/h6,8-11,13-24H,2-5,7,12,25-27H2,1H3
InChIKeyQQJIMPFZQWPWRP-UHFFFAOYSA-N
MW640.31 g/mol
LogP11.27
Rot. Bonds16

About [[5-(4-chlorophenyl)sulfanyl-2-[4-[4-(1-phenylethenyl)phenyl]sulfanylphenyl]pent-1-en-3-ylidene]amino]methyl hexanoate

[[5-(4-chlorophenyl)sulfanyl-2-[4-[4-(1-phenylethenyl)phenyl]sulfanylphenyl]pent-1-en-3-ylidene]amino]methyl hexanoate (PubChem CID 123751351) has the molecular formula C38H38ClNO2S2 and a molecular weight of 640.31 g/mol. Its IUPAC name is [[5-(4-chlorophenyl)sulfanyl-2-[4-[4-(1-phenylethenyl)phenyl]sulfanylphenyl]pent-1-en-3-ylidene]amino]methyl hexanoate.

Molecular Properties

Compound Name[[5-(4-chlorophenyl)sulfanyl-2-[4-[4-(1-phenylethenyl)phenyl]sulfanylphenyl]pent-1-en-3-ylidene]amino]methyl hexanoate
PubChem CID123751351
Molecular FormulaC38H38ClNO2S2
Molecular Weight640.31 g/mol
Exact Mass639.20
IUPAC Name[[5-(4-chlorophenyl)sulfanyl-2-[4-[4-(1-phenylethenyl)phenyl]sulfanylphenyl]pent-1-en-3-ylidene]amino]methyl hexanoate
SMILESC=C(C(CCSc1ccc(Cl)cc1)=NCOC(=O)CCCCC)c1ccc(Sc2ccc(C(=C)c3ccccc3)cc2)cc1
InChIInChI=1S/C38H38ClNO2S2/c1-4-5-7-12-38(41)42-27-40-37(25-26-43-34-23-17-33(39)18-24-34)29(3)32-15-21-36(22-16-32)44-35-19-13-31(14-20-35)28(2)30-10-8-6-9-11-30/h6,8-11,13-24H,2-5,7,12,25-27H2,1H3
InChIKeyQQJIMPFZQWPWRP-UHFFFAOYSA-N
XLogP11.27
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.31
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino]methyl benzoate
CID 146700353
butyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 16750592
4-[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutylidene]amino]butan-2-one
CID 118281972
[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate
CID 76782050
[(E)-[(Z)-4-[4-(4-benzoylphenyl)sulfanylphenyl]-1-(4-chlorophenyl)sulfanylhex-4-en-3-ylidene]amino] diethyl phosphate
CID 89202049
[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate
CID 76562902
[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate
CID 89202032
4-(4-chlorophenyl)sulfanyl-1-phenylbutan-1-one
CID 43413037
1-chloro-4-[1-(4-chlorophenyl)ethenyl]benzene;pentane
CID 143850476
[2-oxo-2-(4-phenylphenyl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7841014
[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)heptan-2-ylidene]amino] benzoate
CID 59248448
(4-phenylsulfanylphenyl) octanoate
CID 173421356

Frequently Asked Questions

What is the IUPAC name of [[5-(4-chlorophenyl)sulfanyl-2-[4-[4-(1-phenylethenyl)phenyl]sulfanylphenyl]pent-1-en-3-ylidene]amino]methyl hexanoate?
The IUPAC name of [[5-(4-chlorophenyl)sulfanyl-2-[4-[4-(1-phenylethenyl)phenyl]sulfanylphenyl]pent-1-en-3-ylidene]amino]methyl hexanoate (CID 123751351) is [[5-(4-chlorophenyl)sulfanyl-2-[4-[4-(1-phenylethenyl)phenyl]sulfanylphenyl]pent-1-en-3-ylidene]amino]methyl hexanoate.
What is the SMILES notation for [[5-(4-chlorophenyl)sulfanyl-2-[4-[4-(1-phenylethenyl)phenyl]sulfanylphenyl]pent-1-en-3-ylidene]amino]methyl hexanoate?
The canonical SMILES for [[5-(4-chlorophenyl)sulfanyl-2-[4-[4-(1-phenylethenyl)phenyl]sulfanylphenyl]pent-1-en-3-ylidene]amino]methyl hexanoate is C=C(C(CCSc1ccc(Cl)cc1)=NCOC(=O)CCCCC)c1ccc(Sc2ccc(C(=C)c3ccccc3)cc2)cc1.
What is the InChIKey of [[5-(4-chlorophenyl)sulfanyl-2-[4-[4-(1-phenylethenyl)phenyl]sulfanylphenyl]pent-1-en-3-ylidene]amino]methyl hexanoate?
The InChIKey is QQJIMPFZQWPWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38ClNO2S2/c1-4-5-7-12-38(41)42-27-40-37(25-26-43-34-23-17-33(39)18-24-34)29(3)32-15-21-36(22-16-32)44-35-19-13-31(14-20-35)28(2)30-10-8-6-9-11-30/h6,8-11,13-24H,2-5,7,12,25-27H2,1H3.
What are the key properties of [[5-(4-chlorophenyl)sulfanyl-2-[4-[4-(1-phenylethenyl)phenyl]sulfanylphenyl]pent-1-en-3-ylidene]amino]methyl hexanoate?
[[5-(4-chlorophenyl)sulfanyl-2-[4-[4-(1-phenylethenyl)phenyl]sulfanylphenyl]pent-1-en-3-ylidene]amino]methyl hexanoate has a molecular weight of 640.31 g/mol, XLogP of 11.27, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(4-chlorophenyl)sulfanyl-2-[4-[4-(1-phenylethenyl)phenyl]sulfanylphenyl]pent-1-en-3-ylidene]amino]methyl hexanoate is sourced from PubChem (CID 123751351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).