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

C18H15NO5S2 — CID 43862665

IUPAC2-[2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCC(Oc1ccccc1/C=C1/SC(=S)N(Cc2ccco2)C1=O)C(=O)O
InChIInChI=1S/C18H15NO5S2/c1-11(17(21)22)24-14-7-3-2-5-12(14)9-15-16(20)19(18(25)26-15)10-13-6-4-8-23-13/h2-9,11H,10H2,1H3,(H,21,22)/b15-9+
InChIKeyWEMHKNVEMGEHPH-OQLLNIDSSA-N
MW389.45 g/mol
LogP3.53
Rot. Bonds6

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

2-[2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 43862665) has the molecular formula C18H15NO5S2 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-[2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
PubChem CID43862665
Molecular FormulaC18H15NO5S2
Molecular Weight389.45 g/mol
Exact Mass389.04
IUPAC Name2-[2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCC(Oc1ccccc1/C=C1/SC(=S)N(Cc2ccco2)C1=O)C(=O)O
InChIInChI=1S/C18H15NO5S2/c1-11(17(21)22)24-14-7-3-2-5-12(14)9-15-16(20)19(18(25)26-15)10-13-6-4-8-23-13/h2-9,11H,10H2,1H3,(H,21,22)/b15-9+
InChIKeyWEMHKNVEMGEHPH-OQLLNIDSSA-N
XLogP3.53
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514508
2-[2-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862593
3-(furan-2-ylmethyl)-5-[[5-methyl-2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4578569
(5E)-3-(furan-2-ylmethyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1310535
2-[(5Z)-5-[[2-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 43861170
2-[2-ethoxy-4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43863572
2-[2-[(E)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862564
2-[2-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862561
2-[3-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862305
(5E)-3-(furan-2-ylmethyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1369057
2-[(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 126356427
2-[2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 6532272

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 43862665) is 2-[2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is CC(Oc1ccccc1/C=C1/SC(=S)N(Cc2ccco2)C1=O)C(=O)O.
What is the InChIKey of 2-[2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The InChIKey is WEMHKNVEMGEHPH-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H15NO5S2/c1-11(17(21)22)24-14-7-3-2-5-12(14)9-15-16(20)19(18(25)26-15)10-13-6-4-8-23-13/h2-9,11H,10H2,1H3,(H,21,22)/b15-9+.
What are the key properties of 2-[2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
2-[2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 389.45 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 43862665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).