2-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

C19H13ClNO4S2- — CID 2142191

IUPAC2-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESO=C([O-])CN1C(=O)/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)SC1=S
InChIInChI=1S/C19H14ClNO4S2/c20-14-6-4-12(5-7-14)11-25-15-3-1-2-13(8-15)9-16-18(24)21(10-17(22)23)19(26)27-16/h1-9H,10-11H2,(H,22,23)/p-1/b16-9-
InChIKeyHKGHUCHZLWVMOG-SXGWCWSVSA-M
MW418.90 g/mol
LogP2.87
Rot. Bonds6

About 2-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

2-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 2142191) has the molecular formula C19H13ClNO4S2- and a molecular weight of 418.90 g/mol. Its IUPAC name is 2-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name2-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
PubChem CID2142191
Molecular FormulaC19H13ClNO4S2-
Molecular Weight418.90 g/mol
Exact Mass418.00
IUPAC Name2-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESO=C([O-])CN1C(=O)/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)SC1=S
InChIInChI=1S/C19H14ClNO4S2/c20-14-6-4-12(5-7-14)11-25-15-3-1-2-13(8-15)9-16-18(24)21(10-17(22)23)19(26)27-16/h1-9H,10-11H2,(H,22,23)/p-1/b16-9-
InChIKeyHKGHUCHZLWVMOG-SXGWCWSVSA-M
XLogP2.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 52.87
H-Bond Donors ≤ 50
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'}

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Related Compounds

2-[(5E)-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2203850
(5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126228603
(5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643426
N-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 6528201
(5Z)-3-(4-acetylphenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528194
(5E)-5-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5350761
(5E)-3-(3-bromophenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126203728
(5Z)-3-(4-chlorophenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18840509
2-[(5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide
CID 126156420
5-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2904751
2-[(5E)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 126175701
2-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 16629491

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of 2-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 2142191) is 2-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for 2-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for 2-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is O=C([O-])CN1C(=O)/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)SC1=S.
What is the InChIKey of 2-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The InChIKey is HKGHUCHZLWVMOG-SXGWCWSVSA-M. The full InChI is InChI=1S/C19H14ClNO4S2/c20-14-6-4-12(5-7-14)11-25-15-3-1-2-13(8-15)9-16-18(24)21(10-17(22)23)19(26)27-16/h1-9H,10-11H2,(H,22,23)/p-1/b16-9-.
What are the key properties of 2-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
2-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 418.90 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 2142191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).