2-imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one

C18H15IN2O3S — CID 171128443

IUPAC2-imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)C(=Cc2ccc(OCc3ccc(I)cc3)c(OC)c2)S1
InChIInChI=1S/C18H15IN2O3S/c1-23-15-8-12(9-16-17(22)21-18(20)25-16)4-7-14(15)24-10-11-2-5-13(19)6-3-11/h2-9H,10H2,1H3,(H2,20,21,22)
InChIKeyAAUKTIFZNGKJLT-UHFFFAOYSA-N
MW466.30 g/mol
LogP4.02
Rot. Bonds5

About 2-imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one

2-imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 171128443) has the molecular formula C18H15IN2O3S and a molecular weight of 466.30 g/mol. Its IUPAC name is 2-imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID171128443
Molecular FormulaC18H15IN2O3S
Molecular Weight466.30 g/mol
Exact Mass465.98
IUPAC Name2-imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)C(=Cc2ccc(OCc3ccc(I)cc3)c(OC)c2)S1
InChIInChI=1S/C18H15IN2O3S/c1-23-15-8-12(9-16-17(22)21-18(20)25-16)4-7-14(15)24-10-11-2-5-13(19)6-3-11/h2-9H,10H2,1H3,(H2,20,21,22)
InChIKeyAAUKTIFZNGKJLT-UHFFFAOYSA-N
XLogP4.02
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.30
LogP ≤ 54.02
H-Bond Donors ≤ 52
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

(5Z)-2-imino-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 154777666
2-imino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 171130002
(5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792549
(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792303
5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171127606
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137021005
(5Z)-2-(2,4-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137122074
N-(4-hydroxyphenyl)-2-[4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 138388018
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 140632499
(5Z)-2-imino-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 154777687
5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2891414
(5E)-2-imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 138376602

Frequently Asked Questions

What is the IUPAC name of 2-imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one (CID 171128443) is 2-imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one is [H]/N=C1\NC(=O)C(=Cc2ccc(OCc3ccc(I)cc3)c(OC)c2)S1.
What is the InChIKey of 2-imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is AAUKTIFZNGKJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15IN2O3S/c1-23-15-8-12(9-16-17(22)21-18(20)25-16)4-7-14(15)24-10-11-2-5-13(19)6-3-11/h2-9H,10H2,1H3,(H2,20,21,22).
What are the key properties of 2-imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?
2-imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 466.30 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 171128443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).