(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

C16H15I2NO3S — CID 126028265

IUPAC(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESC=CCOc1c(I)cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc1I
InChIInChI=1S/C16H15I2NO3S/c1-4-5-22-14-11(17)6-10(7-12(14)18)8-13-15(20)19(9(2)3)16(21)23-13/h4,6-9H,1,5H2,2-3H3/b13-8+
InChIKeyTXADDSNCXFOINJ-MDWZMJQESA-N
MW555.18 g/mol
LogP4.91
Rot. Bonds5

About (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 126028265) has the molecular formula C16H15I2NO3S and a molecular weight of 555.18 g/mol. Its IUPAC name is (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
PubChem CID126028265
Molecular FormulaC16H15I2NO3S
Molecular Weight555.18 g/mol
Exact Mass554.89
IUPAC Name(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESC=CCOc1c(I)cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc1I
InChIInChI=1S/C16H15I2NO3S/c1-4-5-22-14-11(17)6-10(7-12(14)18)8-13-15(20)19(9(2)3)16(21)23-13/h4,6-9H,1,5H2,2-3H3/b13-8+
InChIKeyTXADDSNCXFOINJ-MDWZMJQESA-N
XLogP4.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.18
LogP ≤ 54.91
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': 'isolated_alkene', '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-[(4-ethoxy-3,5-diiodophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126029864
ethyl (2S)-2-[(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126017282
(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126249894
(5Z)-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126063960
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
5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 1235539
(5Z)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126387951
(5E)-3-(cyclohexylmethyl)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126143915
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
(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

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 126028265) is (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is C=CCOc1c(I)cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc1I.
What is the InChIKey of (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The InChIKey is TXADDSNCXFOINJ-MDWZMJQESA-N. The full InChI is InChI=1S/C16H15I2NO3S/c1-4-5-22-14-11(17)6-10(7-12(14)18)8-13-15(20)19(9(2)3)16(21)23-13/h4,6-9H,1,5H2,2-3H3/b13-8+.
What are the key properties of (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 555.18 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126028265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).