(5E)-5-benzylidene-3-[4-[4-[(5E)-5-benzylidene-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylphenyl]-2-methylphenyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C48H38N4O4S2 — CID 6474299

IUPAC(5E)-5-benzylidene-3-[4-[4-[(5E)-5-benzylidene-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylphenyl]-2-methylphenyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1ccc(/N=C2\S/C(=C/c3ccccc3)C(=O)N2c2ccc(-c3ccc(N4C(=O)/C(=C\c5ccccc5)S/C4=N\c4ccc(OC)cc4)c(C)c3)cc2C)cc1
InChIInChI=1S/C48H38N4O4S2/c1-31-27-35(15-25-41(31)51-45(53)43(29-33-11-7-5-8-12-33)57-47(51)49-37-17-21-39(55-3)22-18-37)36-16-26-42(32(2)28-36)52-46(54)44(30-34-13-9-6-10-14-34)58-48(52)50-38-19-23-40(56-4)24-20-38/h5-30H,1-4H3/b43-29+,44-30+,49-47-,50-48-
InChIKeyOYFNFFRLJABVAR-SRHLOHKKSA-N
MW798.99 g/mol
LogP11.60
Rot. Bonds9

About (5E)-5-benzylidene-3-[4-[4-[(5E)-5-benzylidene-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylphenyl]-2-methylphenyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-benzylidene-3-[4-[4-[(5E)-5-benzylidene-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylphenyl]-2-methylphenyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 6474299) has the molecular formula C48H38N4O4S2 and a molecular weight of 798.99 g/mol. Its IUPAC name is (5E)-5-benzylidene-3-[4-[4-[(5E)-5-benzylidene-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylphenyl]-2-methylphenyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-benzylidene-3-[4-[4-[(5E)-5-benzylidene-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylphenyl]-2-methylphenyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
PubChem CID6474299
Molecular FormulaC48H38N4O4S2
Molecular Weight798.99 g/mol
Exact Mass798.23
IUPAC Name(5E)-5-benzylidene-3-[4-[4-[(5E)-5-benzylidene-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylphenyl]-2-methylphenyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1ccc(/N=C2\S/C(=C/c3ccccc3)C(=O)N2c2ccc(-c3ccc(N4C(=O)/C(=C\c5ccccc5)S/C4=N\c4ccc(OC)cc4)c(C)c3)cc2C)cc1
InChIInChI=1S/C48H38N4O4S2/c1-31-27-35(15-25-41(31)51-45(53)43(29-33-11-7-5-8-12-33)57-47(51)49-37-17-21-39(55-3)22-18-37)36-16-26-42(32(2)28-36)52-46(54)44(30-34-13-9-6-10-14-34)58-48(52)50-38-19-23-40(56-4)24-20-38/h5-30H,1-4H3/b43-29+,44-30+,49-47-,50-48-
InChIKeyOYFNFFRLJABVAR-SRHLOHKKSA-N
XLogP11.60
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.99
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5E)-5-benzylidene-3-[4-[4-[(5E)-5-benzylidene-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylphenyl]-2-methylphenyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one with MolForge

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Related Compounds

(5E)-5-benzylidene-3-[4-[4-[(5E)-5-benzylidene-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylphenyl]-2-methylphenyl]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 6474304
(5Z)-5-benzylidene-2-(4-methoxyphenyl)imino-3-phenyl-1,3-thiazolidin-4-one
CID 6089911
(5Z)-2-(4-methoxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 155552606
(5E)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 9484688
3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4016327
(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126236270
(5Z)-5-[(5-methoxy-2-pyridinyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 118548188
(5Z)-5-benzylidene-3-(4-hydroxyphenyl)-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 1382344
(5Z)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 50856451
(2E,5E)-3-[(E)-benzylideneamino]-2-[(E)-benzylidenehydrazinylidene]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 21234096
5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 3453388
(5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126234618

Frequently Asked Questions

What is the IUPAC name of (5E)-5-benzylidene-3-[4-[4-[(5E)-5-benzylidene-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylphenyl]-2-methylphenyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-benzylidene-3-[4-[4-[(5E)-5-benzylidene-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylphenyl]-2-methylphenyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 6474299) is (5E)-5-benzylidene-3-[4-[4-[(5E)-5-benzylidene-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylphenyl]-2-methylphenyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-benzylidene-3-[4-[4-[(5E)-5-benzylidene-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylphenyl]-2-methylphenyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-benzylidene-3-[4-[4-[(5E)-5-benzylidene-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylphenyl]-2-methylphenyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is COc1ccc(/N=C2\S/C(=C/c3ccccc3)C(=O)N2c2ccc(-c3ccc(N4C(=O)/C(=C\c5ccccc5)S/C4=N\c4ccc(OC)cc4)c(C)c3)cc2C)cc1.
What is the InChIKey of (5E)-5-benzylidene-3-[4-[4-[(5E)-5-benzylidene-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylphenyl]-2-methylphenyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is OYFNFFRLJABVAR-SRHLOHKKSA-N. The full InChI is InChI=1S/C48H38N4O4S2/c1-31-27-35(15-25-41(31)51-45(53)43(29-33-11-7-5-8-12-33)57-47(51)49-37-17-21-39(55-3)22-18-37)36-16-26-42(32(2)28-36)52-46(54)44(30-34-13-9-6-10-14-34)58-48(52)50-38-19-23-40(56-4)24-20-38/h5-30H,1-4H3/b43-29+,44-30+,49-47-,50-48-.
What are the key properties of (5E)-5-benzylidene-3-[4-[4-[(5E)-5-benzylidene-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylphenyl]-2-methylphenyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-benzylidene-3-[4-[4-[(5E)-5-benzylidene-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylphenyl]-2-methylphenyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 798.99 g/mol, XLogP of 11.60, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-3-[4-[4-[(5E)-5-benzylidene-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylphenyl]-2-methylphenyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 6474299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).