5-[(4-iodophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C16H9IN2O2S2 — CID 571528

IUPAC5-[(4-iodophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(I)cc2)SC(=S)N1C(=O)c1cccnc1
InChIInChI=1S/C16H9IN2O2S2/c17-12-5-3-10(4-6-12)8-13-15(21)19(16(22)23-13)14(20)11-2-1-7-18-9-11/h1-9H
InChIKeyGZITZRJLFJWUHM-UHFFFAOYSA-N
MW452.30 g/mol
LogP3.73
Rot. Bonds2

About 5-[(4-iodophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(4-iodophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 571528) has the molecular formula C16H9IN2O2S2 and a molecular weight of 452.30 g/mol. Its IUPAC name is 5-[(4-iodophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(4-iodophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID571528
Molecular FormulaC16H9IN2O2S2
Molecular Weight452.30 g/mol
Exact Mass451.92
IUPAC Name5-[(4-iodophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(I)cc2)SC(=S)N1C(=O)c1cccnc1
InChIInChI=1S/C16H9IN2O2S2/c17-12-5-3-10(4-6-12)8-13-15(21)19(16(22)23-13)14(20)11-2-1-7-18-9-11/h1-9H
InChIKeyGZITZRJLFJWUHM-UHFFFAOYSA-N
XLogP3.73
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.30
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(3-nitrophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21160233
3-benzoyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 569929
N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pyridine-3-carboxamide
CID 2788639
N-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-3-carboxamide
CID 2788640
(5Z)-3-(4-chlorobenzoyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6153402
N'-[6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-3-carbohydrazide
CID 4759669
(5Z)-5-[(4-iodophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6285247
3-pyridin-3-yl-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3334762
N'-[6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-3-carbohydrazide
CID 6197866
(5Z)-3-amino-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409494
ethyl 2-[4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1401626
(5Z)-5-benzylidene-3-[(pyridin-3-ylamino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6114541

Frequently Asked Questions

What is the IUPAC name of 5-[(4-iodophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(4-iodophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 571528) is 5-[(4-iodophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(4-iodophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(4-iodophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc(I)cc2)SC(=S)N1C(=O)c1cccnc1.
What is the InChIKey of 5-[(4-iodophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GZITZRJLFJWUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9IN2O2S2/c17-12-5-3-10(4-6-12)8-13-15(21)19(16(22)23-13)14(20)11-2-1-7-18-9-11/h1-9H.
What are the key properties of 5-[(4-iodophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(4-iodophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 452.30 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-iodophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 571528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).