(5Z)-5-[[3-[(4-butoxyphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H21NO3S2 — CID 21191281

IUPAC(5Z)-5-[[3-[(4-butoxyphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCOc1ccc(COc2cccc(/C=C3\SC(=S)NC3=O)c2)cc1
InChIInChI=1S/C21H21NO3S2/c1-2-3-11-24-17-9-7-15(8-10-17)14-25-18-6-4-5-16(12-18)13-19-20(23)22-21(26)27-19/h4-10,12-13H,2-3,11,14H2,1H3,(H,22,23,26)/b19-13-
InChIKeyHXSXYGIIMKFQBQ-UYRXBGFRSA-N
MW399.54 g/mol
LogP4.93
Rot. Bonds8

About (5Z)-5-[[3-[(4-butoxyphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-[(4-butoxyphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 21191281) has the molecular formula C21H21NO3S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is (5Z)-5-[[3-[(4-butoxyphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-[(4-butoxyphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID21191281
Molecular FormulaC21H21NO3S2
Molecular Weight399.54 g/mol
Exact Mass399.10
IUPAC Name(5Z)-5-[[3-[(4-butoxyphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCOc1ccc(COc2cccc(/C=C3\SC(=S)NC3=O)c2)cc1
InChIInChI=1S/C21H21NO3S2/c1-2-3-11-24-17-9-7-15(8-10-17)14-25-18-6-4-5-16(12-18)13-19-20(23)22-21(26)27-19/h4-10,12-13H,2-3,11,14H2,1H3,(H,22,23,26)/b19-13-
InChIKeyHXSXYGIIMKFQBQ-UYRXBGFRSA-N
XLogP4.93
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2890534
ethyl 2-[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenoxy]acetate
CID 139661512
(5E)-5-[[3-[[4-(methoxyamino)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 146231606
(5E)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201203
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
(5E)-5-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2278475
(5E)-5-[(3-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2295863
(5Z)-5-[[3-[3-(2,5-dimethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2230680
(5Z)-5-[[4-[[4-(2-methylpropoxy)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87614508
(5Z)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21191198
methyl 4-[[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 3876986

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-[(4-butoxyphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-[(4-butoxyphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 21191281) is (5Z)-5-[[3-[(4-butoxyphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-[(4-butoxyphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-[(4-butoxyphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCOc1ccc(COc2cccc(/C=C3\SC(=S)NC3=O)c2)cc1.
What is the InChIKey of (5Z)-5-[[3-[(4-butoxyphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HXSXYGIIMKFQBQ-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H21NO3S2/c1-2-3-11-24-17-9-7-15(8-10-17)14-25-18-6-4-5-16(12-18)13-19-20(23)22-21(26)27-19/h4-10,12-13H,2-3,11,14H2,1H3,(H,22,23,26)/b19-13-.
What are the key properties of (5Z)-5-[[3-[(4-butoxyphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[3-[(4-butoxyphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 399.54 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-[(4-butoxyphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 21191281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).