2-[2-[(E)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

C19H14FNO4S2 — CID 43862564

IUPAC2-[2-[(E)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCC(Oc1ccccc1/C=C1/SC(=S)N(c2ccc(F)cc2)C1=O)C(=O)O
InChIInChI=1S/C19H14FNO4S2/c1-11(18(23)24)25-15-5-3-2-4-12(15)10-16-17(22)21(19(26)27-16)14-8-6-13(20)7-9-14/h2-11H,1H3,(H,23,24)/b16-10+
InChIKeyAONHPQLIABVPIP-MHWRWJLKSA-N
MW403.46 g/mol
LogP4.08
Rot. Bonds5

About 2-[2-[(E)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

2-[2-[(E)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 43862564) has the molecular formula C19H14FNO4S2 and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-[2-[(E)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-[(E)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
PubChem CID43862564
Molecular FormulaC19H14FNO4S2
Molecular Weight403.46 g/mol
Exact Mass403.03
IUPAC Name2-[2-[(E)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCC(Oc1ccccc1/C=C1/SC(=S)N(c2ccc(F)cc2)C1=O)C(=O)O
InChIInChI=1S/C19H14FNO4S2/c1-11(18(23)24)25-15-5-3-2-4-12(15)10-16-17(22)21(19(26)27-16)14-8-6-13(20)7-9-14/h2-11H,1H3,(H,23,24)/b16-10+
InChIKeyAONHPQLIABVPIP-MHWRWJLKSA-N
XLogP4.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
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

3-[(5Z)-5-[[2-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 43861385
2-[2-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862561
2-[2-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 43862629
2-[2-[(E)-[3-[(4-fluorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862604
2-[2-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
CID 43862711
2-[2-[(E)-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862650
2-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 3274581
2-[(5Z)-5-[[2-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 43861170
(5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354646
3-(4-bromophenyl)-5-[(2-butan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4091797
(5E)-3-(4-bromophenyl)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2720042
5-[(2,3-dimethoxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3668018

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[2-[(E)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 43862564) is 2-[2-[(E)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[2-[(E)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[2-[(E)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is CC(Oc1ccccc1/C=C1/SC(=S)N(c2ccc(F)cc2)C1=O)C(=O)O.
What is the InChIKey of 2-[2-[(E)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The InChIKey is AONHPQLIABVPIP-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H14FNO4S2/c1-11(18(23)24)25-15-5-3-2-4-12(15)10-16-17(22)21(19(26)27-16)14-8-6-13(20)7-9-14/h2-11H,1H3,(H,23,24)/b16-10+.
What are the key properties of 2-[2-[(E)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
2-[2-[(E)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 403.46 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 43862564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).