(5E)-5-[(4-ethoxy-3,5-diiodophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

C15H15I2NO3S — CID 126029864

IUPAC(5E)-5-[(4-ethoxy-3,5-diiodophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCCOc1c(I)cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc1I
InChIInChI=1S/C15H15I2NO3S/c1-4-21-13-10(16)5-9(6-11(13)17)7-12-14(19)18(8(2)3)15(20)22-12/h5-8H,4H2,1-3H3/b12-7+
InChIKeyWRFMEGNPWIBYCW-KPKJPENVSA-N
MW543.16 g/mol
LogP4.74
Rot. Bonds4

About (5E)-5-[(4-ethoxy-3,5-diiodophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

(5E)-5-[(4-ethoxy-3,5-diiodophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 126029864) has the molecular formula C15H15I2NO3S and a molecular weight of 543.16 g/mol. Its IUPAC name is (5E)-5-[(4-ethoxy-3,5-diiodophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(4-ethoxy-3,5-diiodophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
PubChem CID126029864
Molecular FormulaC15H15I2NO3S
Molecular Weight543.16 g/mol
Exact Mass542.89
IUPAC Name(5E)-5-[(4-ethoxy-3,5-diiodophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCCOc1c(I)cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc1I
InChIInChI=1S/C15H15I2NO3S/c1-4-21-13-10(16)5-9(6-11(13)17)7-12-14(19)18(8(2)3)15(20)22-12/h5-8H,4H2,1-3H3/b12-7+
InChIKeyWRFMEGNPWIBYCW-KPKJPENVSA-N
XLogP4.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.16
LogP ≤ 54.74
H-Bond Donors ≤ 50
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-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126028265
ethyl (2S)-2-[(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126017282
5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 1235539
methyl 2-[5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2938911
(5E)-3-[(2S)-butan-2-yl]-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126023183
2-[2,6-diiodo-4-[(E)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126078907
ethyl (2R)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126021720
4-[[4-[(E)-[3-[(2R)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126027458
(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126024439
2-[4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-iodophenoxy]acetic acid
CID 126024477
methyl (2S)-2-[(5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126071769
methyl (2R)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126108380

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-ethoxy-3,5-diiodophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(4-ethoxy-3,5-diiodophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 126029864) is (5E)-5-[(4-ethoxy-3,5-diiodophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(4-ethoxy-3,5-diiodophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(4-ethoxy-3,5-diiodophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is CCOc1c(I)cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc1I.
What is the InChIKey of (5E)-5-[(4-ethoxy-3,5-diiodophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The InChIKey is WRFMEGNPWIBYCW-KPKJPENVSA-N. The full InChI is InChI=1S/C15H15I2NO3S/c1-4-21-13-10(16)5-9(6-11(13)17)7-12-14(19)18(8(2)3)15(20)22-12/h5-8H,4H2,1-3H3/b12-7+.
What are the key properties of (5E)-5-[(4-ethoxy-3,5-diiodophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
(5E)-5-[(4-ethoxy-3,5-diiodophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 543.16 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-ethoxy-3,5-diiodophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126029864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).