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

C19H13FNO4S2- — CID 2203850

IUPAC2-[(5E)-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESO=C([O-])CN1C(=O)/C(=C\c2cccc(OCc3ccc(F)cc3)c2)SC1=S
InChIInChI=1S/C19H14FNO4S2/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+
InChIKeyKMCNDFPEDGPVEJ-CXUHLZMHSA-M
MW402.45 g/mol
LogP2.36
Rot. Bonds6

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

2-[(5E)-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 2203850) has the molecular formula C19H13FNO4S2- and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name2-[(5E)-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
PubChem CID2203850
Molecular FormulaC19H13FNO4S2-
Molecular Weight402.45 g/mol
Exact Mass402.03
IUPAC Name2-[(5E)-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESO=C([O-])CN1C(=O)/C(=C\c2cccc(OCc3ccc(F)cc3)c2)SC1=S
InChIInChI=1S/C19H14FNO4S2/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+
InChIKeyKMCNDFPEDGPVEJ-CXUHLZMHSA-M
XLogP2.36
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.36
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-[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2142191
N-(4-fluorophenyl)-6-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 16630793
3-[5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 3445754
2-[5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 5050833
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126232824
2-[5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 3978395
2-[(5E)-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 126160587
[4-[[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid
CID 46853944
2-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 16629491
(5E)-5-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5350761
2-[(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2249575
N-(4-nitrophenyl)-3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 16629865

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of 2-[(5E)-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 2203850) is 2-[(5E)-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for 2-[(5E)-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for 2-[(5E)-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is O=C([O-])CN1C(=O)/C(=C\c2cccc(OCc3ccc(F)cc3)c2)SC1=S.
What is the InChIKey of 2-[(5E)-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The InChIKey is KMCNDFPEDGPVEJ-CXUHLZMHSA-M. The full InChI is InChI=1S/C19H14FNO4S2/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-[(5E)-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
2-[(5E)-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 402.45 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 2203850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).