(5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione

C13H11I2NO3S — CID 126228919

IUPAC(5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
SMILESCCCN1C(=O)S/C(=C/c2cc(I)cc(I)c2O)C1=O
InChIInChI=1S/C13H11I2NO3S/c1-2-3-16-12(18)10(20-13(16)19)5-7-4-8(14)6-9(15)11(7)17/h4-6,17H,2-3H2,1H3/b10-5+
InChIKeyDGIOBMKERTWATP-BJMVGYQFSA-N
MW515.11 g/mol
LogP4.05
Rot. Bonds3

About (5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione

(5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (PubChem CID 126228919) has the molecular formula C13H11I2NO3S and a molecular weight of 515.11 g/mol. Its IUPAC name is (5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
PubChem CID126228919
Molecular FormulaC13H11I2NO3S
Molecular Weight515.11 g/mol
Exact Mass514.85
IUPAC Name(5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
SMILESCCCN1C(=O)S/C(=C/c2cc(I)cc(I)c2O)C1=O
InChIInChI=1S/C13H11I2NO3S/c1-2-3-16-12(18)10(20-13(16)19)5-7-4-8(14)6-9(15)11(7)17/h4-6,17H,2-3H2,1H3/b10-5+
InChIKeyDGIOBMKERTWATP-BJMVGYQFSA-N
XLogP4.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.11
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126029870
(5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126241697
2-[(5E)-5-[(5-chloro-2-hydroxy-3-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126151062
(5E)-3-ethyl-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]imidazolidine-2,4-dione
CID 126175612
2-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)acetate
CID 5046223
propan-2-yl 2-[(5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641859
(5Z)-5-[(4-hydroxy-3-iodophenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126221589
2-[(5Z)-5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
CID 126268330
(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126233370
(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126218205
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126226632
(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126257734

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (CID 126228919) is (5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is CCCN1C(=O)S/C(=C/c2cc(I)cc(I)c2O)C1=O.
What is the InChIKey of (5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The InChIKey is DGIOBMKERTWATP-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H11I2NO3S/c1-2-3-16-12(18)10(20-13(16)19)5-7-4-8(14)6-9(15)11(7)17/h4-6,17H,2-3H2,1H3/b10-5+.
What are the key properties of (5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione has a molecular weight of 515.11 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126228919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).