(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

C50H42N4O4S2 — CID 6474304

IUPAC(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
SMILESCCOc1ccc(/N=C2\S/C(=C/c3ccccc3)C(=O)N2c2ccc(-c3ccc(N4C(=O)/C(=C\c5ccccc5)S/C4=N\c4ccc(OCC)cc4)c(C)c3)cc2C)cc1
InChIInChI=1S/C50H42N4O4S2/c1-5-57-41-23-19-39(20-24-41)51-49-53(47(55)45(59-49)31-35-13-9-7-10-14-35)43-27-17-37(29-33(43)3)38-18-28-44(34(4)30-38)54-48(56)46(32-36-15-11-8-12-16-36)60-50(54)52-40-21-25-42(26-22-40)58-6-2/h7-32H,5-6H2,1-4H3/b45-31+,46-32+,51-49-,52-50-
InChIKeyDEMLQIGOJDEHLS-MENOJGNCSA-N
MW827.04 g/mol
LogP12.39
Rot. Bonds11

About (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

(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 (PubChem CID 6474304) has the molecular formula C50H42N4O4S2 and a molecular weight of 827.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6474304
Molecular FormulaC50H42N4O4S2
Molecular Weight827.04 g/mol
Exact Mass826.26
IUPAC Name(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
SMILESCCOc1ccc(/N=C2\S/C(=C/c3ccccc3)C(=O)N2c2ccc(-c3ccc(N4C(=O)/C(=C\c5ccccc5)S/C4=N\c4ccc(OCC)cc4)c(C)c3)cc2C)cc1
InChIInChI=1S/C50H42N4O4S2/c1-5-57-41-23-19-39(20-24-41)51-49-53(47(55)45(59-49)31-35-13-9-7-10-14-35)43-27-17-37(29-33(43)3)38-18-28-44(34(4)30-38)54-48(56)46(32-36-15-11-8-12-16-36)60-50(54)52-40-21-25-42(26-22-40)58-6-2/h7-32H,5-6H2,1-4H3/b45-31+,46-32+,51-49-,52-50-
InChIKeyDEMLQIGOJDEHLS-MENOJGNCSA-N
XLogP12.39
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.04
LogP ≤ 512.39
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-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylphenyl]-2-methylphenyl]-2-(4-ethoxyphenyl)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-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylphenyl]-2-methylphenyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 6474299
(5Z)-5-benzylidene-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 6229397
(5E)-2-(3,4-dimethylphenyl)imino-5-[(4-ethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9485177
(5Z)-5-benzylidene-2-(4-methoxyphenyl)imino-3-phenyl-1,3-thiazolidin-4-one
CID 6089911
(5Z)-2-(3,4-dimethylphenyl)imino-5-[(4-ethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one
CID 8990602
(5E)-5-[(4-ethoxyphenyl)methylidene]-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 8990732
(2E,5Z)-5-[(4-ethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-phenyl-1,3-thiazolidin-4-one
CID 18843036
propan-2-yl 2-[4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 126193059
5-[(3-ethoxyphenyl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one
CID 1233179
(5E)-5-[(4-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485813
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1361821
5-benzylidene-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135486653

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccc(/N=C2\S/C(=C/c3ccccc3)C(=O)N2c2ccc(-c3ccc(N4C(=O)/C(=C\c5ccccc5)S/C4=N\c4ccc(OCC)cc4)c(C)c3)cc2C)cc1.
What is the InChIKey of (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?
The InChIKey is DEMLQIGOJDEHLS-MENOJGNCSA-N. The full InChI is InChI=1S/C50H42N4O4S2/c1-5-57-41-23-19-39(20-24-41)51-49-53(47(55)45(59-49)31-35-13-9-7-10-14-35)43-27-17-37(29-33(43)3)38-18-28-44(34(4)30-38)54-48(56)46(32-36-15-11-8-12-16-36)60-50(54)52-40-21-25-42(26-22-40)58-6-2/h7-32H,5-6H2,1-4H3/b45-31+,46-32+,51-49-,52-50-.
What are the key properties of (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?
(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 has a molecular weight of 827.04 g/mol, XLogP of 12.39, 11 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-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-3-yl]-3-methylphenyl]-2-methylphenyl]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 6474304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).