(5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C21H21IN2O3S — CID 137076455

IUPAC(5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCCCOc1c(I)cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)cc1OCC
InChIInChI=1S/C21H21IN2O3S/c1-3-10-27-19-16(22)11-14(12-17(19)26-4-2)13-18-20(25)24-21(28-18)23-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10H2,1-2H3,(H,23,24,25)/b18-13+
InChIKeyQRINWXPHMVNSSY-QGOAFFKASA-N
MW508.38 g/mol
LogP5.37
Rot. Bonds7

About (5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one

(5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 137076455) has the molecular formula C21H21IN2O3S and a molecular weight of 508.38 g/mol. Its IUPAC name is (5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID137076455
Molecular FormulaC21H21IN2O3S
Molecular Weight508.38 g/mol
Exact Mass508.03
IUPAC Name(5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCCCOc1c(I)cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)cc1OCC
InChIInChI=1S/C21H21IN2O3S/c1-3-10-27-19-16(22)11-14(12-17(19)26-4-2)13-18-20(25)24-21(28-18)23-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10H2,1-2H3,(H,23,24,25)/b18-13+
InChIKeyQRINWXPHMVNSSY-QGOAFFKASA-N
XLogP5.37
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.38
LogP ≤ 55.37
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

5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135445886
(5Z)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137166618
(5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137138132
(5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137075043
[2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate
CID 137074419
5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135478484
(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137025013
N-(3-chloro-4-methylphenyl)-2-[2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 137073662
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137074778
(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137063888
(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135841224
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137051044

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 137076455) is (5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is CCCOc1c(I)cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)cc1OCC.
What is the InChIKey of (5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is QRINWXPHMVNSSY-QGOAFFKASA-N. The full InChI is InChI=1S/C21H21IN2O3S/c1-3-10-27-19-16(22)11-14(12-17(19)26-4-2)13-18-20(25)24-21(28-18)23-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10H2,1-2H3,(H,23,24,25)/b18-13+.
What are the key properties of (5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
(5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 508.38 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137076455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).