4-amino-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid

C14H11FN2O4S2 — CID 18841550

IUPAC4-amino-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid
SMILESNC(=O)CC(C(=O)O)N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S
InChIInChI=1S/C14H11FN2O4S2/c15-8-3-1-7(2-4-8)5-10-12(19)17(14(22)23-10)9(13(20)21)6-11(16)18/h1-5,9H,6H2,(H2,16,18)(H,20,21)/b10-5-
InChIKeyDMAHUYZXXMBQPM-YHYXMXQVSA-N
MW354.38 g/mol
LogP1.36
Rot. Bonds5

About 4-amino-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid

4-amino-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid (PubChem CID 18841550) has the molecular formula C14H11FN2O4S2 and a molecular weight of 354.38 g/mol. Its IUPAC name is 4-amino-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid
PubChem CID18841550
Molecular FormulaC14H11FN2O4S2
Molecular Weight354.38 g/mol
Exact Mass354.01
IUPAC Name4-amino-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid
SMILESNC(=O)CC(C(=O)O)N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S
InChIInChI=1S/C14H11FN2O4S2/c15-8-3-1-7(2-4-8)5-10-12(19)17(14(22)23-10)9(13(20)21)6-11(16)18/h1-5,9H,6H2,(H2,16,18)(H,20,21)/b10-5-
InChIKeyDMAHUYZXXMBQPM-YHYXMXQVSA-N
XLogP1.36
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 51.36
H-Bond Donors ≤ 52
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)-4-amino-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid
CID 7656667
5-amino-2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-oxopentanoic acid
CID 18841601
(2S)-2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201034
4-amino-2-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid
CID 18841570
4-amino-2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid
CID 18841551
(2R,3R)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid
CID 7656812
5-[(4-fluorophenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350618
(2S)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 7655457
2-[5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 4763189
2-[5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 4263996
2-[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 43861469
(2S)-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanedioic acid
CID 2027430

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid (CID 18841550) is 4-amino-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid is NC(=O)CC(C(=O)O)N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S.
What is the InChIKey of 4-amino-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid?
The InChIKey is DMAHUYZXXMBQPM-YHYXMXQVSA-N. The full InChI is InChI=1S/C14H11FN2O4S2/c15-8-3-1-7(2-4-8)5-10-12(19)17(14(22)23-10)9(13(20)21)6-11(16)18/h1-5,9H,6H2,(H2,16,18)(H,20,21)/b10-5-.
What are the key properties of 4-amino-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid?
4-amino-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid has a molecular weight of 354.38 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 18841550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).