(2R)-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

C16H15FNO3S2- — CID 7655450

IUPAC(2R)-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
SMILESCCCC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2cccc(F)c2)SC1=S
InChIInChI=1S/C16H16FNO3S2/c1-2-3-7-12(15(20)21)18-14(19)13(23-16(18)22)9-10-5-4-6-11(17)8-10/h4-6,8-9,12H,2-3,7H2,1H3,(H,20,21)/p-1/b13-9-/t12-/m1/s1
InChIKeyRNEXDLAIOIXXPD-FNWMBBJUSA-M
MW352.43 g/mol
LogP2.34
Rot. Bonds6

About (2R)-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

(2R)-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (PubChem CID 7655450) has the molecular formula C16H15FNO3S2- and a molecular weight of 352.43 g/mol. Its IUPAC name is (2R)-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

Molecular Properties

Compound Name(2R)-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
PubChem CID7655450
Molecular FormulaC16H15FNO3S2-
Molecular Weight352.43 g/mol
Exact Mass352.05
IUPAC Name(2R)-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
SMILESCCCC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2cccc(F)c2)SC1=S
InChIInChI=1S/C16H16FNO3S2/c1-2-3-7-12(15(20)21)18-14(19)13(23-16(18)22)9-10-5-4-6-11(17)8-10/h4-6,8-9,12H,2-3,7H2,1H3,(H,20,21)/p-1/b13-9-/t12-/m1/s1
InChIKeyRNEXDLAIOIXXPD-FNWMBBJUSA-M
XLogP2.34
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2S)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 7655457
(2S)-2-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 7655603
2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 4515057
(2R)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate
CID 7206390
2-[5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 4263996
(2R)-2-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate
CID 7707744
(2R)-4-methylsulfanyl-2-[(5E)-4-oxo-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 9153742
(2R)-2-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 7655338
(2S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate
CID 7656298
(2S)-2-[(5Z)-5-[[4-(3-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 177371121
(2S,3S)-3-methyl-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate
CID 7656162
2-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 4762014

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?
The IUPAC name of (2R)-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (CID 7655450) is (2R)-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.
What is the SMILES notation for (2R)-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?
The canonical SMILES for (2R)-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is CCCC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2cccc(F)c2)SC1=S.
What is the InChIKey of (2R)-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?
The InChIKey is RNEXDLAIOIXXPD-FNWMBBJUSA-M. The full InChI is InChI=1S/C16H16FNO3S2/c1-2-3-7-12(15(20)21)18-14(19)13(23-16(18)22)9-10-5-4-6-11(17)8-10/h4-6,8-9,12H,2-3,7H2,1H3,(H,20,21)/p-1/b13-9-/t12-/m1/s1.
What are the key properties of (2R)-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?
(2R)-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate has a molecular weight of 352.43 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is sourced from PubChem (CID 7655450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).