(5Z)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one

C21H14INO3S2 — CID 126349701

IUPAC(5Z)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\SC(=S)N(c3cccc4ccccc34)C2=O)cc(I)c1O
InChIInChI=1S/C21H14INO3S2/c1-26-17-10-12(9-15(22)19(17)24)11-18-20(25)23(21(27)28-18)16-8-4-6-13-5-2-3-7-14(13)16/h2-11,24H,1H3/b18-11-
InChIKeyFYQUHLUDVGNPPE-WQRHYEAKSA-N
MW519.39 g/mol
LogP5.56
Rot. Bonds3

About (5Z)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126349701) has the molecular formula C21H14INO3S2 and a molecular weight of 519.39 g/mol. Its IUPAC name is (5Z)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126349701
Molecular FormulaC21H14INO3S2
Molecular Weight519.39 g/mol
Exact Mass518.95
IUPAC Name(5Z)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\SC(=S)N(c3cccc4ccccc34)C2=O)cc(I)c1O
InChIInChI=1S/C21H14INO3S2/c1-26-17-10-12(9-15(22)19(17)24)11-18-20(25)23(21(27)28-18)16-8-4-6-13-5-2-3-7-14(13)16/h2-11,24H,1H3/b18-11-
InChIKeyFYQUHLUDVGNPPE-WQRHYEAKSA-N
XLogP5.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.39
LogP ≤ 55.56
H-Bond Donors ≤ 51
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126339851
(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354697
(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351048
5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910725
(5Z)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344557
(5Z)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126348030
(5Z)-5-benzylidene-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122714055
(5Z)-3-(2-chlorophenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126062347
3-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2415350
3-(2,4-dimethoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515105
(5Z)-3-(2-fluorophenyl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 1414587
[4-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
CID 126356123

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126349701) is (5Z)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2\SC(=S)N(c3cccc4ccccc34)C2=O)cc(I)c1O.
What is the InChIKey of (5Z)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FYQUHLUDVGNPPE-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H14INO3S2/c1-26-17-10-12(9-15(22)19(17)24)11-18-20(25)23(21(27)28-18)16-8-4-6-13-5-2-3-7-14(13)16/h2-11,24H,1H3/b18-11-.
What are the key properties of (5Z)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 519.39 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126349701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).