disodium;(5Z)-5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydride

C22H23NNa2O4S2 — CID 173285019

IUPACdisodium;(5Z)-5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydride
SMILESCCCc1c(COc2ccc(/C=C3\SC(=S)NC3=O)cc2)ccc(C(C)=O)c1O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C22H21NO4S2.2Na.2H/c1-3-4-18-15(7-10-17(13(2)24)20(18)25)12-27-16-8-5-14(6-9-16)11-19-21(26)23-22(28)29-19;;;;/h5-11,25H,3-4,12H2,1-2H3,(H,23,26,28);;;;/q;2*+1;2*-1/b19-11-;;;;
InChIKeyBFOGAPJLEFSUIN-QDGKMWDNSA-N
MW475.54 g/mol
LogP-1.15
Rot. Bonds7

About disodium;(5Z)-5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydride

disodium;(5Z)-5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydride (PubChem CID 173285019) has the molecular formula C22H23NNa2O4S2 and a molecular weight of 475.54 g/mol. Its IUPAC name is disodium;(5Z)-5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydride.

Molecular Properties

Compound Namedisodium;(5Z)-5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydride
PubChem CID173285019
Molecular FormulaC22H23NNa2O4S2
Molecular Weight475.54 g/mol
Exact Mass475.09
IUPAC Namedisodium;(5Z)-5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydride
SMILESCCCc1c(COc2ccc(/C=C3\SC(=S)NC3=O)cc2)ccc(C(C)=O)c1O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C22H21NO4S2.2Na.2H/c1-3-4-18-15(7-10-17(13(2)24)20(18)25)12-27-16-8-5-14(6-9-16)11-19-21(26)23-22(28)29-19;;;;/h5-11,25H,3-4,12H2,1-2H3,(H,23,26,28);;;;/q;2*+1;2*-1/b19-11-;;;;
InChIKeyBFOGAPJLEFSUIN-QDGKMWDNSA-N
XLogP-1.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze disodium;(5Z)-5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydride with MolForge

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Related Compounds

(5Z)-5-[[4-[(4-acetyl-3-methoxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21191290
(5Z)-5-[[4-[(4-acetyl-3-methoxy-2-propylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21191280
4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]benzoic acid
CID 15682696
[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
CID 1353629
5-[[4-[(4-pentylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 173120459
(5Z)-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7946619
methyl 4-[[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 2407179
4-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]sulfinylbenzoic acid
CID 68538290
methyl 4-[[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 3876986
(5E)-5-[[4-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 121003270
(5E)-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2277906
5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87352883

Frequently Asked Questions

What is the IUPAC name of disodium;(5Z)-5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydride?
The IUPAC name of disodium;(5Z)-5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydride (CID 173285019) is disodium;(5Z)-5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydride.
What is the SMILES notation for disodium;(5Z)-5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydride?
The canonical SMILES for disodium;(5Z)-5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydride is CCCc1c(COc2ccc(/C=C3\SC(=S)NC3=O)cc2)ccc(C(C)=O)c1O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;(5Z)-5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydride?
The InChIKey is BFOGAPJLEFSUIN-QDGKMWDNSA-N. The full InChI is InChI=1S/C22H21NO4S2.2Na.2H/c1-3-4-18-15(7-10-17(13(2)24)20(18)25)12-27-16-8-5-14(6-9-16)11-19-21(26)23-22(28)29-19;;;;/h5-11,25H,3-4,12H2,1-2H3,(H,23,26,28);;;;/q;2*+1;2*-1/b19-11-;;;;.
What are the key properties of disodium;(5Z)-5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydride?
disodium;(5Z)-5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydride has a molecular weight of 475.54 g/mol, XLogP of -1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(5Z)-5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydride is sourced from PubChem (CID 173285019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).