(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H16FNO2S2 — CID 39835386

IUPAC(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)CN1C(=O)/C(=C\c2ccc(-c3cccc(F)c3)o2)SC1=S
InChIInChI=1S/C18H16FNO2S2/c1-11(2)10-20-17(21)16(24-18(20)23)9-14-6-7-15(22-14)12-4-3-5-13(19)8-12/h3-9,11H,10H2,1-2H3/b16-9+
InChIKeyICSLQUJSMQIBLT-CXUHLZMHSA-N
MW361.46 g/mol
LogP4.94
Rot. Bonds4

About (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 39835386) has the molecular formula C18H16FNO2S2 and a molecular weight of 361.46 g/mol. Its IUPAC name is (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID39835386
Molecular FormulaC18H16FNO2S2
Molecular Weight361.46 g/mol
Exact Mass361.06
IUPAC Name(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)CN1C(=O)/C(=C\c2ccc(-c3cccc(F)c3)o2)SC1=S
InChIInChI=1S/C18H16FNO2S2/c1-11(2)10-20-17(21)16(24-18(20)23)9-14-6-7-15(22-14)12-4-3-5-13(19)8-12/h3-9,11H,10H2,1-2H3/b16-9+
InChIKeyICSLQUJSMQIBLT-CXUHLZMHSA-N
XLogP4.94
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 54.94
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

5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3858183
5-[(5-methylfuran-2-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6614782
(5Z)-3-ethyl-2-ethylimino-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 126024709
(5Z)-3-butyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 176596880
(5Z)-5-[[5-(3,4-difluorophenyl)furan-2-yl]methylidene]-3-(2-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 121430493
2-methyl-5-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]pentanoic acid
CID 58644039
3-(3-fluorophenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3117421
5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1498484
5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1237577
4-[5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbutanoic acid
CID 72654961
(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-[(2R)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131190
3-(3-hydroxypropyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 75114437

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 39835386) is (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)CN1C(=O)/C(=C\c2ccc(-c3cccc(F)c3)o2)SC1=S.
What is the InChIKey of (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ICSLQUJSMQIBLT-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H16FNO2S2/c1-11(2)10-20-17(21)16(24-18(20)23)9-14-6-7-15(22-14)12-4-3-5-13(19)8-12/h3-9,11H,10H2,1-2H3/b16-9+.
What are the key properties of (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 361.46 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 39835386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).