(5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C20H18FNO2S2 — CID 126338015

IUPAC(5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC[C@@H](C)Oc1ccccc1/C=C1\SC(=S)N(c2cccc(F)c2)C1=O
InChIInChI=1S/C20H18FNO2S2/c1-3-13(2)24-17-10-5-4-7-14(17)11-18-19(23)22(20(25)26-18)16-9-6-8-15(21)12-16/h4-13H,3H2,1-2H3/b18-11-/t13-/m1/s1
InChIKeyPBGXBWWFIDNLNG-NCUBORBFSA-N
MW387.50 g/mol
LogP5.41
Rot. Bonds5

About (5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126338015) has the molecular formula C20H18FNO2S2 and a molecular weight of 387.50 g/mol. Its IUPAC name is (5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126338015
Molecular FormulaC20H18FNO2S2
Molecular Weight387.50 g/mol
Exact Mass387.08
IUPAC Name(5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC[C@@H](C)Oc1ccccc1/C=C1\SC(=S)N(c2cccc(F)c2)C1=O
InChIInChI=1S/C20H18FNO2S2/c1-3-13(2)24-17-10-5-4-7-14(17)11-18-19(23)22(20(25)26-18)16-9-6-8-15(21)12-16/h4-13H,3H2,1-2H3/b18-11-/t13-/m1/s1
InChIKeyPBGXBWWFIDNLNG-NCUBORBFSA-N
XLogP5.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.50
LogP ≤ 55.41
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

(5E)-3-(4-bromophenyl)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2720042
3-(4-bromophenyl)-5-[(2-butan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4091797
(5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354646
(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(3-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126023862
2-[2-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
CID 43862711
2-[2-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862736
2-[2-[(E)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862564
3-[(5Z)-5-[[2-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 43861385
2-[(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 126356427
3-(3-fluorophenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3117417
(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344284
3-[(5E)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 1201364

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126338015) is (5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC[C@@H](C)Oc1ccccc1/C=C1\SC(=S)N(c2cccc(F)c2)C1=O.
What is the InChIKey of (5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PBGXBWWFIDNLNG-NCUBORBFSA-N. The full InChI is InChI=1S/C20H18FNO2S2/c1-3-13(2)24-17-10-5-4-7-14(17)11-18-19(23)22(20(25)26-18)16-9-6-8-15(21)12-16/h4-13H,3H2,1-2H3/b18-11-/t13-/m1/s1.
What are the key properties of (5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 387.50 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126338015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).