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

C21H21NO6S2 — CID 43863572

IUPAC2-[2-ethoxy-4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
SMILESCCOc1cc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)ccc1OC(CC)C(=O)O
InChIInChI=1S/C21H21NO6S2/c1-3-15(20(24)25)28-16-8-7-13(10-17(16)26-4-2)11-18-19(23)22(21(29)30-18)12-14-6-5-9-27-14/h5-11,15H,3-4,12H2,1-2H3,(H,24,25)/b18-11+
InChIKeyAWYNTZMLACJPCU-WOJGMQOQSA-N
MW447.53 g/mol
LogP4.32
Rot. Bonds9

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

2-[2-ethoxy-4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid (PubChem CID 43863572) has the molecular formula C21H21NO6S2 and a molecular weight of 447.53 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
PubChem CID43863572
Molecular FormulaC21H21NO6S2
Molecular Weight447.53 g/mol
Exact Mass447.08
IUPAC Name2-[2-ethoxy-4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
SMILESCCOc1cc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)ccc1OC(CC)C(=O)O
InChIInChI=1S/C21H21NO6S2/c1-3-15(20(24)25)28-16-8-7-13(10-17(16)26-4-2)11-18-19(23)22(21(29)30-18)12-14-6-5-9-27-14/h5-11,15H,3-4,12H2,1-2H3,(H,24,25)/b18-11+
InChIKeyAWYNTZMLACJPCU-WOJGMQOQSA-N
XLogP4.32
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[3-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862305
5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4760618
(5Z)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1303607
2-[2-ethoxy-4-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
CID 43863489
2-[2-chloro-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 2176809
2-[2-ethoxy-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 126243541
(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1298475
(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345685
N-[(1R)-2,2,2-trichloro-1-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]ethyl]benzamide
CID 98334432
2-[(5E)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 124658689
2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1327381
2-[2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862665

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?
The IUPAC name of 2-[2-ethoxy-4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid (CID 43863572) is 2-[2-ethoxy-4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[2-ethoxy-4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[2-ethoxy-4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid is CCOc1cc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)ccc1OC(CC)C(=O)O.
What is the InChIKey of 2-[2-ethoxy-4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?
The InChIKey is AWYNTZMLACJPCU-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H21NO6S2/c1-3-15(20(24)25)28-16-8-7-13(10-17(16)26-4-2)11-18-19(23)22(21(29)30-18)12-14-6-5-9-27-14/h5-11,15H,3-4,12H2,1-2H3,(H,24,25)/b18-11+.
What are the key properties of 2-[2-ethoxy-4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?
2-[2-ethoxy-4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid has a molecular weight of 447.53 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 43863572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).