(5Z)-5-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride

C23H27ClN2O3S2 — CID 71655882

IUPAC(5Z)-5-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
SMILESCCN(CC)CCCOc1ccc(/C=C2\SC(=S)N(c3ccc(O)cc3)C2=O)cc1.Cl
InChIInChI=1S/C23H26N2O3S2.ClH/c1-3-24(4-2)14-5-15-28-20-12-6-17(7-13-20)16-21-22(27)25(23(29)30-21)18-8-10-19(26)11-9-18;/h6-13,16,26H,3-5,14-15H2,1-2H3;1H/b21-16-;
InChIKeyNQTADJMVLGXMRX-PLMZOXRSSA-N
MW479.07 g/mol
LogP5.33
Rot. Bonds9

About (5Z)-5-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride

(5Z)-5-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride (PubChem CID 71655882) has the molecular formula C23H27ClN2O3S2 and a molecular weight of 479.07 g/mol. Its IUPAC name is (5Z)-5-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride.

Molecular Properties

Compound Name(5Z)-5-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
PubChem CID71655882
Molecular FormulaC23H27ClN2O3S2
Molecular Weight479.07 g/mol
Exact Mass478.12
IUPAC Name(5Z)-5-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
SMILESCCN(CC)CCCOc1ccc(/C=C2\SC(=S)N(c3ccc(O)cc3)C2=O)cc1.Cl
InChIInChI=1S/C23H26N2O3S2.ClH/c1-3-24(4-2)14-5-15-28-20-12-6-17(7-13-20)16-21-22(27)25(23(29)30-21)18-8-10-19(26)11-9-18;/h6-13,16,26H,3-5,14-15H2,1-2H3;1H/b21-16-;
InChIKeyNQTADJMVLGXMRX-PLMZOXRSSA-N
XLogP5.33
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.07
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[4-[3-(diethylamino)propoxy]phenyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
CID 78140199
(5Z)-3-[4-[3-(diethylamino)propoxy]phenyl]-5-(furan-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
CID 71655912
(5E)-5-[(4-butoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124644900
3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2838529
(5Z)-3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377265
3-[4-[(Z)-[3-[4-[2-(diethylamino)ethoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide;hydrochloride
CID 71655836
3-[4-[[3-[4-[2-(diethylamino)ethoxy]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzamide;hydrochloride
CID 78140146
3-(4-methoxyphenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3925481
3-(4-ethylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514337
(5E)-3-(4-chlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2287503
(5E)-3-(4-ethoxyphenyl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 96874701
3-(4-butylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514338

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride?
The IUPAC name of (5Z)-5-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride (CID 71655882) is (5Z)-5-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride.
What is the SMILES notation for (5Z)-5-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride?
The canonical SMILES for (5Z)-5-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride is CCN(CC)CCCOc1ccc(/C=C2\SC(=S)N(c3ccc(O)cc3)C2=O)cc1.Cl.
What is the InChIKey of (5Z)-5-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride?
The InChIKey is NQTADJMVLGXMRX-PLMZOXRSSA-N. The full InChI is InChI=1S/C23H26N2O3S2.ClH/c1-3-24(4-2)14-5-15-28-20-12-6-17(7-13-20)16-21-22(27)25(23(29)30-21)18-8-10-19(26)11-9-18;/h6-13,16,26H,3-5,14-15H2,1-2H3;1H/b21-16-;.
What are the key properties of (5Z)-5-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride?
(5Z)-5-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride has a molecular weight of 479.07 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride is sourced from PubChem (CID 71655882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).