(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

C26H23ClN2O3S — CID 137117381

IUPAC(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C26H23ClN2O3S/c1-16-7-9-18(10-8-16)15-32-22-12-11-19(13-23(22)31-3)14-24-25(30)29-26(33-24)28-21-6-4-5-20(27)17(21)2/h4-14H,15H2,1-3H3,(H,28,29,30)/b24-14+
InChIKeyUCDAFJJHUBGNKW-ZVHZXABRSA-N
MW479.00 g/mol
LogP6.44
Rot. Bonds6

About (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137117381) has the molecular formula C26H23ClN2O3S and a molecular weight of 479.00 g/mol. Its IUPAC name is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID137117381
Molecular FormulaC26H23ClN2O3S
Molecular Weight479.00 g/mol
Exact Mass478.11
IUPAC Name(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C26H23ClN2O3S/c1-16-7-9-18(10-8-16)15-32-22-12-11-19(13-23(22)31-3)14-24-25(30)29-26(33-24)28-21-6-4-5-20(27)17(21)2/h4-14H,15H2,1-3H3,(H,28,29,30)/b24-14+
InChIKeyUCDAFJJHUBGNKW-ZVHZXABRSA-N
XLogP6.44
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.00
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137136507
(5E)-2-(2-chlorophenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 135537535
5-[[4-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 137137639
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137136630
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135448811
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137129102
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137077379
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137064556
2-(3-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135452699
5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135486971
5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135482984
(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137140558

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 137117381) is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is COc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)ccc1OCc1ccc(C)cc1.
What is the InChIKey of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is UCDAFJJHUBGNKW-ZVHZXABRSA-N. The full InChI is InChI=1S/C26H23ClN2O3S/c1-16-7-9-18(10-8-16)15-32-22-12-11-19(13-23(22)31-3)14-24-25(30)29-26(33-24)28-21-6-4-5-20(27)17(21)2/h4-14H,15H2,1-3H3,(H,28,29,30)/b24-14+.
What are the key properties of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 479.00 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137117381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).