(5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C20H17ClFNO3S2 — CID 126336018

IUPAC(5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\SC(=S)N(c3cccc(F)c3)C2=O)cc(Cl)c1OCC
InChIInChI=1S/C20H17ClFNO3S2/c1-3-25-16-9-12(8-15(21)18(16)26-4-2)10-17-19(24)23(20(27)28-17)14-7-5-6-13(22)11-14/h5-11H,3-4H2,1-2H3/b17-10-
InChIKeyIDCZQHCXXBQXMR-YVLHZVERSA-N
MW437.95 g/mol
LogP5.68
Rot. Bonds6

About (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126336018) has the molecular formula C20H17ClFNO3S2 and a molecular weight of 437.95 g/mol. Its IUPAC name is (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126336018
Molecular FormulaC20H17ClFNO3S2
Molecular Weight437.95 g/mol
Exact Mass437.03
IUPAC Name(5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\SC(=S)N(c3cccc(F)c3)C2=O)cc(Cl)c1OCC
InChIInChI=1S/C20H17ClFNO3S2/c1-3-25-16-9-12(8-15(21)18(16)26-4-2)10-17-19(24)23(20(27)28-17)14-7-5-6-13(22)11-14/h5-11H,3-4H2,1-2H3/b17-10-
InChIKeyIDCZQHCXXBQXMR-YVLHZVERSA-N
XLogP5.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.95
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(5E)-3-(3-bromophenyl)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126210292
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1420288
(5Z)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126352909
5-[[3-chloro-4-[3-(2-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3606859
(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126335065
(5E)-5-[(3-ethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345682
2-[2-ethoxy-4-[(E)-[3-(3-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126221722
(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719605
(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126341102
(5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126217197
(5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346625
(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126333870

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126336018) is (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\SC(=S)N(c3cccc(F)c3)C2=O)cc(Cl)c1OCC.
What is the InChIKey of (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is IDCZQHCXXBQXMR-YVLHZVERSA-N. The full InChI is InChI=1S/C20H17ClFNO3S2/c1-3-25-16-9-12(8-15(21)18(16)26-4-2)10-17-19(24)23(20(27)28-17)14-7-5-6-13(22)11-14/h5-11H,3-4H2,1-2H3/b17-10-.
What are the key properties of (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 437.95 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126336018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).