(5E)-5-[(2-fluorophenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C15H14FNO2S2 — CID 1372677

IUPAC(5E)-5-[(2-fluorophenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccccc2F)SC(=S)N1C[C@H]1CCCO1
InChIInChI=1S/C15H14FNO2S2/c16-12-6-2-1-4-10(12)8-13-14(18)17(15(20)21-13)9-11-5-3-7-19-11/h1-2,4,6,8,11H,3,5,7,9H2/b13-8+/t11-/m1/s1
InChIKeySPZIUJWGHLTEIQ-KAQJVSAMSA-N
MW323.41 g/mol
LogP3.21
Rot. Bonds3

About (5E)-5-[(2-fluorophenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(2-fluorophenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1372677) has the molecular formula C15H14FNO2S2 and a molecular weight of 323.41 g/mol. Its IUPAC name is (5E)-5-[(2-fluorophenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2-fluorophenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1372677
Molecular FormulaC15H14FNO2S2
Molecular Weight323.41 g/mol
Exact Mass323.04
IUPAC Name(5E)-5-[(2-fluorophenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccccc2F)SC(=S)N1C[C@H]1CCCO1
InChIInChI=1S/C15H14FNO2S2/c16-12-6-2-1-4-10(12)8-13-14(18)17(15(20)21-13)9-11-5-3-7-19-11/h1-2,4,6,8,11H,3,5,7,9H2/b13-8+/t11-/m1/s1
InChIKeySPZIUJWGHLTEIQ-KAQJVSAMSA-N
XLogP3.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.21
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)-5-[(2,4-dichlorophenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1283430
(5Z)-3-[[(2S)-oxolan-2-yl]methyl]-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126140831
(5E)-5-[(2-fluorophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546126
(5Z)-5-[(1-ethylindol-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126145920
(5Z)-5-[(4-methylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6284045
(5Z)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126085444
4-[[2-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126096144
5-[(3-bromophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3113860
(5Z)-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 7320210
(5E)-5-[(3-bromophenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1409862
(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126084921
2-[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
CID 27522477

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-fluorophenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(2-fluorophenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1372677) is (5E)-5-[(2-fluorophenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2-fluorophenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(2-fluorophenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccccc2F)SC(=S)N1C[C@H]1CCCO1.
What is the InChIKey of (5E)-5-[(2-fluorophenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SPZIUJWGHLTEIQ-KAQJVSAMSA-N. The full InChI is InChI=1S/C15H14FNO2S2/c16-12-6-2-1-4-10(12)8-13-14(18)17(15(20)21-13)9-11-5-3-7-19-11/h1-2,4,6,8,11H,3,5,7,9H2/b13-8+/t11-/m1/s1.
What are the key properties of (5E)-5-[(2-fluorophenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(2-fluorophenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 323.41 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-fluorophenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1372677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).