methyl 2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate

C17H14INO6S — CID 2914791

IUPACmethyl 2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate
SMILESC#CCN1C(=O)SC(=Cc2cc(I)c(OCC(=O)OC)c(OC)c2)C1=O
InChIInChI=1S/C17H14INO6S/c1-4-5-19-16(21)13(26-17(19)22)8-10-6-11(18)15(12(7-10)23-2)25-9-14(20)24-3/h1,6-8H,5,9H2,2-3H3
InChIKeyZIVBDJLENYFDSM-UHFFFAOYSA-N
MW487.27 g/mol
LogP2.52
Rot. Bonds6

About methyl 2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate

methyl 2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate (PubChem CID 2914791) has the molecular formula C17H14INO6S and a molecular weight of 487.27 g/mol. Its IUPAC name is methyl 2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate
PubChem CID2914791
Molecular FormulaC17H14INO6S
Molecular Weight487.27 g/mol
Exact Mass486.96
IUPAC Namemethyl 2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate
SMILESC#CCN1C(=O)SC(=Cc2cc(I)c(OCC(=O)OC)c(OC)c2)C1=O
InChIInChI=1S/C17H14INO6S/c1-4-5-19-16(21)13(26-17(19)22)8-10-6-11(18)15(12(7-10)23-2)25-9-14(20)24-3/h1,6-8H,5,9H2,2-3H3
InChIKeyZIVBDJLENYFDSM-UHFFFAOYSA-N
XLogP2.52
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.27
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 126255495
tert-butyl 2-[5-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3918562
2-[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126052856
propan-2-yl 2-[(5E)-5-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642479
4-[[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
CID 126045514
methyl 2-[2-iodo-4-[(Z)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 126348149
methyl 2-[4-[(Z)-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 126275183
(5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126258400
methyl 2-[4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetate
CID 126079610
methyl 2-[(5E)-5-[[3-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1235625
2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 1227929
(5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126139986

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate (CID 2914791) is methyl 2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate is C#CCN1C(=O)SC(=Cc2cc(I)c(OCC(=O)OC)c(OC)c2)C1=O.
What is the InChIKey of methyl 2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate?
The InChIKey is ZIVBDJLENYFDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14INO6S/c1-4-5-19-16(21)13(26-17(19)22)8-10-6-11(18)15(12(7-10)23-2)25-9-14(20)24-3/h1,6-8H,5,9H2,2-3H3.
What are the key properties of methyl 2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate?
methyl 2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate has a molecular weight of 487.27 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate is sourced from PubChem (CID 2914791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).