(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one

C29H22ClIN2O3S — CID 135832996

IUPAC(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\S/C(=N/c3cccc4ccccc34)NC2=O)cc(I)c1OCc1ccccc1Cl
InChIInChI=1S/C29H22ClIN2O3S/c1-2-35-25-15-18(14-23(31)27(25)36-17-20-9-4-6-12-22(20)30)16-26-28(34)33-29(37-26)32-24-13-7-10-19-8-3-5-11-21(19)24/h3-16H,2,17H2,1H3,(H,32,33,34)/b26-16-
InChIKeyAKUZEUWCKMSTDI-QQXSKIMKSA-N
MW640.93 g/mol
LogP7.97
Rot. Bonds7

About (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one

(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one (PubChem CID 135832996) has the molecular formula C29H22ClIN2O3S and a molecular weight of 640.93 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one
PubChem CID135832996
Molecular FormulaC29H22ClIN2O3S
Molecular Weight640.93 g/mol
Exact Mass640.01
IUPAC Name(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\S/C(=N/c3cccc4ccccc34)NC2=O)cc(I)c1OCc1ccccc1Cl
InChIInChI=1S/C29H22ClIN2O3S/c1-2-35-25-15-18(14-23(31)27(25)36-17-20-9-4-6-12-22(20)30)16-26-28(34)33-29(37-26)32-24-13-7-10-19-8-3-5-11-21(19)24/h3-16H,2,17H2,1H3,(H,32,33,34)/b26-16-
InChIKeyAKUZEUWCKMSTDI-QQXSKIMKSA-N
XLogP7.97
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.93
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidin-4-one
CID 137081160
(5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137075043
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137077249
2-[2-ethoxy-6-iodo-4-[(2-naphthalen-1-ylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 135420467
(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137136538
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-ethoxy-5-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137129000
(5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137079889
2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 137081063
(5E)-2-(3-chlorophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137062766
(5E)-2-(2,3-dichlorophenyl)imino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137080951
(5E)-2-(2-chloro-4-nitrophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137063739
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137129164

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one (CID 135832996) is (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\S/C(=N/c3cccc4ccccc34)NC2=O)cc(I)c1OCc1ccccc1Cl.
What is the InChIKey of (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one?
The InChIKey is AKUZEUWCKMSTDI-QQXSKIMKSA-N. The full InChI is InChI=1S/C29H22ClIN2O3S/c1-2-35-25-15-18(14-23(31)27(25)36-17-20-9-4-6-12-22(20)30)16-26-28(34)33-29(37-26)32-24-13-7-10-19-8-3-5-11-21(19)24/h3-16H,2,17H2,1H3,(H,32,33,34)/b26-16-.
What are the key properties of (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one?
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one has a molecular weight of 640.93 g/mol, XLogP of 7.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135832996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).