(5E)-5-[(4-butoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one

C26H29N3O4S — CID 126173685

IUPAC(5E)-5-[(4-butoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
SMILESCCCCOc1ccc(/C=C2/S/C(=N/c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1
InChIInChI=1S/C26H29N3O4S/c1-3-4-14-33-22-10-8-19(9-11-22)17-23-25(31)28(2)26(34-23)27-21-7-5-6-20(18-21)24(30)29-12-15-32-16-13-29/h5-11,17-18H,3-4,12-16H2,1-2H3/b23-17+,27-26+
InChIKeyIPOVQLMOUXJIQR-TVBXNAKKSA-N
MW479.60 g/mol
LogP4.57
Rot. Bonds7

About (5E)-5-[(4-butoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one

(5E)-5-[(4-butoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one (PubChem CID 126173685) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is (5E)-5-[(4-butoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-butoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
PubChem CID126173685
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name(5E)-5-[(4-butoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
SMILESCCCCOc1ccc(/C=C2/S/C(=N/c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1
InChIInChI=1S/C26H29N3O4S/c1-3-4-14-33-22-10-8-19(9-11-22)17-23-25(31)28(2)26(34-23)27-21-7-5-6-20(18-21)24(30)29-12-15-32-16-13-29/h5-11,17-18H,3-4,12-16H2,1-2H3/b23-17+,27-26+
InChIKeyIPOVQLMOUXJIQR-TVBXNAKKSA-N
XLogP4.57
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
CID 126165797
(5E)-5-[(3-hydroxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
CID 126173568
(5E)-5-[(5-chloro-2-propoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
CID 126170731
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
CID 126175384
(5E)-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-5-[(3-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126159662
3-[[(5E)-5-[(4-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 124654086
(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
CID 126177432
(5E)-3-ethyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
CID 126163346
(5E)-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126167414
(5E)-5-benzylidene-3-methyl-2-[3-(piperidine-1-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
CID 9485519
(5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
CID 126158223
(5E)-3-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
CID 126176672

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-butoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-butoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one (CID 126173685) is (5E)-5-[(4-butoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-butoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-butoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one is CCCCOc1ccc(/C=C2/S/C(=N/c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1.
What is the InChIKey of (5E)-5-[(4-butoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one?
The InChIKey is IPOVQLMOUXJIQR-TVBXNAKKSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-3-4-14-33-22-10-8-19(9-11-22)17-23-25(31)28(2)26(34-23)27-21-7-5-6-20(18-21)24(30)29-12-15-32-16-13-29/h5-11,17-18H,3-4,12-16H2,1-2H3/b23-17+,27-26+.
What are the key properties of (5E)-5-[(4-butoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one?
(5E)-5-[(4-butoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one has a molecular weight of 479.60 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-butoxyphenyl)methylidene]-3-methyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126173685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).