(5E)-5-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C19H21ClN2O3S2 — CID 75535920

IUPAC(5E)-5-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2ccc(OCCN3CCOCC3)c(Cl)c2)SC1=S
InChIInChI=1S/C19H21ClN2O3S2/c1-2-5-22-18(23)17(27-19(22)26)13-14-3-4-16(15(20)12-14)25-11-8-21-6-9-24-10-7-21/h2-4,12-13H,1,5-11H2/b17-13+
InChIKeyURQUKZGGJYIRPH-GHRIWEEISA-N
MW424.98 g/mol
LogP3.44
Rot. Bonds7

About (5E)-5-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 75535920) has the molecular formula C19H21ClN2O3S2 and a molecular weight of 424.98 g/mol. Its IUPAC name is (5E)-5-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID75535920
Molecular FormulaC19H21ClN2O3S2
Molecular Weight424.98 g/mol
Exact Mass424.07
IUPAC Name(5E)-5-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2ccc(OCCN3CCOCC3)c(Cl)c2)SC1=S
InChIInChI=1S/C19H21ClN2O3S2/c1-2-5-22-18(23)17(27-19(22)26)13-14-3-4-16(15(20)12-14)25-11-8-21-6-9-24-10-7-21/h2-4,12-13H,1,5-11H2/b17-13+
InChIKeyURQUKZGGJYIRPH-GHRIWEEISA-N
XLogP3.44
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.98
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2934137
(5Z)-5-[[3-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2584210
4-[3-[(5Z)-5-[[3-(3,4-dichlorophenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid
CID 58642886
5-[[4-[3-(2-chlorophenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907319
(5E)-3-(3-morpholin-4-ylpropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 93011538
6-[(5Z)-5-[[5-(3,5-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58642072
phenyl 3-[(5Z)-5-[[3-(2,4-dichlorophenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 58642509
4-[2-[(5Z)-5-[[3-(3-chloro-5-methoxyphenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid
CID 58642198
4-[2-[(5Z)-5-[[5-(3-chloro-4-propoxyphenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid
CID 58643218
3-(morpholin-4-ylmethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3142829
4-[[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 58642030
5-[(3-bromo-4-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2854390

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 75535920) is (5E)-5-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C\c2ccc(OCCN3CCOCC3)c(Cl)c2)SC1=S.
What is the InChIKey of (5E)-5-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is URQUKZGGJYIRPH-GHRIWEEISA-N. The full InChI is InChI=1S/C19H21ClN2O3S2/c1-2-5-22-18(23)17(27-19(22)26)13-14-3-4-16(15(20)12-14)25-11-8-21-6-9-24-10-7-21/h2-4,12-13H,1,5-11H2/b17-13+.
What are the key properties of (5E)-5-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 424.98 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 75535920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).