(5E)-5-[1-(4-fluorophenyl)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H14FNO2S2 — CID 1332128

IUPAC(5E)-5-[1-(4-fluorophenyl)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)/C(=C(/C)c3ccc(F)cc3)SC2=S)cc1
InChIInChI=1S/C18H14FNO2S2/c1-11(12-3-5-13(19)6-4-12)16-17(21)20(18(23)24-16)14-7-9-15(22-2)10-8-14/h3-10H,1-2H3/b16-11+
InChIKeyWEQSVXRJYBVEMW-LFIBNONCSA-N
MW359.45 g/mol
LogP4.63
Rot. Bonds3

About (5E)-5-[1-(4-fluorophenyl)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[1-(4-fluorophenyl)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1332128) has the molecular formula C18H14FNO2S2 and a molecular weight of 359.45 g/mol. Its IUPAC name is (5E)-5-[1-(4-fluorophenyl)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[1-(4-fluorophenyl)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1332128
Molecular FormulaC18H14FNO2S2
Molecular Weight359.45 g/mol
Exact Mass359.04
IUPAC Name(5E)-5-[1-(4-fluorophenyl)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)/C(=C(/C)c3ccc(F)cc3)SC2=S)cc1
InChIInChI=1S/C18H14FNO2S2/c1-11(12-3-5-13(19)6-4-12)16-17(21)20(18(23)24-16)14-7-9-15(22-2)10-8-14/h3-10H,1-2H3/b16-11+
InChIKeyWEQSVXRJYBVEMW-LFIBNONCSA-N
XLogP4.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-[(5Z)-5-[1-(4-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
CID 18839199
(5Z)-3-(2,6-dimethylphenyl)-5-[1-(4-fluorophenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18839002
(5Z)-5-[1-(4-chlorophenyl)ethylidene]-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18838884
N-[4-[(5Z)-5-[1-(4-bromophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 18839073
N-[4-[(5Z)-5-[1-(4-aminophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 18839074
3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3272414
(5E)-5-[1-(4-methoxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1381007
(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1328790
5-[1-(3-hydroxyphenyl)ethylidene]-3-naphthalen-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3469157
(5Z)-5-[1-(3-hydroxyphenyl)ethylidene]-3-naphthalen-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1331860
(5Z)-3-(4-butylphenyl)-5-[1-(4-fluorophenyl)ethylidene]-1,3-thiazolidine-2,4-dione
CID 18837170
3-[(5E)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2142118

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[1-(4-fluorophenyl)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[1-(4-fluorophenyl)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1332128) is (5E)-5-[1-(4-fluorophenyl)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[1-(4-fluorophenyl)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[1-(4-fluorophenyl)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)/C(=C(/C)c3ccc(F)cc3)SC2=S)cc1.
What is the InChIKey of (5E)-5-[1-(4-fluorophenyl)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WEQSVXRJYBVEMW-LFIBNONCSA-N. The full InChI is InChI=1S/C18H14FNO2S2/c1-11(12-3-5-13(19)6-4-12)16-17(21)20(18(23)24-16)14-7-9-15(22-2)10-8-14/h3-10H,1-2H3/b16-11+.
What are the key properties of (5E)-5-[1-(4-fluorophenyl)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[1-(4-fluorophenyl)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 359.45 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[1-(4-fluorophenyl)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1332128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).