(5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C15H15I2NO2S2 — CID 126046466

IUPAC(5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1c(I)cc(I)cc1/C=C1\SC(=S)N(CC(C)C)C1=O
InChIInChI=1S/C15H15I2NO2S2/c1-8(2)7-18-14(19)12(22-15(18)21)5-9-4-10(16)6-11(17)13(9)20-3/h4-6,8H,7H2,1-3H3/b12-5-
InChIKeyXKZMOTQIWURJET-XGICHPGQSA-N
MW559.23 g/mol
LogP4.76
Rot. Bonds4

About (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126046466) has the molecular formula C15H15I2NO2S2 and a molecular weight of 559.23 g/mol. Its IUPAC name is (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126046466
Molecular FormulaC15H15I2NO2S2
Molecular Weight559.23 g/mol
Exact Mass558.86
IUPAC Name(5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1c(I)cc(I)cc1/C=C1\SC(=S)N(CC(C)C)C1=O
InChIInChI=1S/C15H15I2NO2S2/c1-8(2)7-18-14(19)12(22-15(18)21)5-9-4-10(16)6-11(17)13(9)20-3/h4-6,8H,7H2,1-3H3/b12-5-
InChIKeyXKZMOTQIWURJET-XGICHPGQSA-N
XLogP4.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.23
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124544753
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-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124646429
5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1345591
(5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124665298
(5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126044456
(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126038833
(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124666695
(5E)-5-benzylidene-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6380054
(5Z)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126046060
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126226632
2-[(5Z)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 126352652

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126046466) is (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1c(I)cc(I)cc1/C=C1\SC(=S)N(CC(C)C)C1=O.
What is the InChIKey of (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XKZMOTQIWURJET-XGICHPGQSA-N. The full InChI is InChI=1S/C15H15I2NO2S2/c1-8(2)7-18-14(19)12(22-15(18)21)5-9-4-10(16)6-11(17)13(9)20-3/h4-6,8H,7H2,1-3H3/b12-5-.
What are the key properties of (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 559.23 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126046466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).