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

C16H9IN2O4S2 — CID 3995271

IUPAC5-[(4-hydroxy-3-iodophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(O)c(I)c2)SC(=S)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H9IN2O4S2/c17-12-6-9(4-5-13(12)20)7-14-15(21)18(16(24)25-14)10-2-1-3-11(8-10)19(22)23/h1-8,20H
InChIKeyOOJXSQJDCRSVRC-UHFFFAOYSA-N
MW484.30 g/mol
LogP4.31
Rot. Bonds3

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

5-[(4-hydroxy-3-iodophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3995271) has the molecular formula C16H9IN2O4S2 and a molecular weight of 484.30 g/mol. Its IUPAC name is 5-[(4-hydroxy-3-iodophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(4-hydroxy-3-iodophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3995271
Molecular FormulaC16H9IN2O4S2
Molecular Weight484.30 g/mol
Exact Mass483.90
IUPAC Name5-[(4-hydroxy-3-iodophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(O)c(I)c2)SC(=S)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H9IN2O4S2/c17-12-6-9(4-5-13(12)20)7-14-15(21)18(16(24)25-14)10-2-1-3-11(8-10)19(22)23/h1-8,20H
InChIKeyOOJXSQJDCRSVRC-UHFFFAOYSA-N
XLogP4.31
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.30
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126348586
(5E)-3-(3-fluorophenyl)-5-[(4-hydroxy-3-iodophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6289358
(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713749
5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1353957
(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126353524
(5E)-5-[(3-ethoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336879
3-(3,4-dichlorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5169974
3-(4-methylphenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377002
(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6513785
(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6517555
(5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124646429
(5Z)-3-(3-nitrophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126357816

Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxy-3-iodophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(4-hydroxy-3-iodophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3995271) is 5-[(4-hydroxy-3-iodophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(4-hydroxy-3-iodophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(4-hydroxy-3-iodophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc(O)c(I)c2)SC(=S)N1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-[(4-hydroxy-3-iodophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OOJXSQJDCRSVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9IN2O4S2/c17-12-6-9(4-5-13(12)20)7-14-15(21)18(16(24)25-14)10-2-1-3-11(8-10)19(22)23/h1-8,20H.
What are the key properties of 5-[(4-hydroxy-3-iodophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(4-hydroxy-3-iodophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 484.30 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxy-3-iodophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3995271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).