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

C21H17NO5S2 — CID 43862382

IUPAC2-[3-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCC(=O)c1cccc(N2C(=O)/C(=C\c3cccc(OC(C)C(=O)O)c3)SC2=S)c1
InChIInChI=1S/C21H17NO5S2/c1-12(23)15-6-4-7-16(11-15)22-19(24)18(29-21(22)28)10-14-5-3-8-17(9-14)27-13(2)20(25)26/h3-11,13H,1-2H3,(H,25,26)/b18-10+
InChIKeyVPTUKLDPWHTETC-VCHYOVAHSA-N
MW427.50 g/mol
LogP4.15
Rot. Bonds6

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

2-[3-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 43862382) has the molecular formula C21H17NO5S2 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[3-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
PubChem CID43862382
Molecular FormulaC21H17NO5S2
Molecular Weight427.50 g/mol
Exact Mass427.05
IUPAC Name2-[3-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCC(=O)c1cccc(N2C(=O)/C(=C\c3cccc(OC(C)C(=O)O)c3)SC2=S)c1
InChIInChI=1S/C21H17NO5S2/c1-12(23)15-6-4-7-16(11-15)22-19(24)18(29-21(22)28)10-14-5-3-8-17(9-14)27-13(2)20(25)26/h3-11,13H,1-2H3,(H,25,26)/b18-10+
InChIKeyVPTUKLDPWHTETC-VCHYOVAHSA-N
XLogP4.15
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.15
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

2-[4-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 43863114
2-[3-[(E)-[3-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862357
2-[3-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 43826883
3-[(5Z)-5-[[3-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 27434125
3-(3-acetylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514305
methyl 4-[[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4514932
3-[(5Z)-5-[[2-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 43861385
3-[5-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2937521
(5Z)-3-(3-acetylphenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528392
2-[3-[(E)-[3-[(3-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862403
2-[3-[(Z)-[3-(3-hydroxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43861739
2-[3-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 2289591

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[3-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 43862382) is 2-[3-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[3-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is CC(=O)c1cccc(N2C(=O)/C(=C\c3cccc(OC(C)C(=O)O)c3)SC2=S)c1.
What is the InChIKey of 2-[3-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The InChIKey is VPTUKLDPWHTETC-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H17NO5S2/c1-12(23)15-6-4-7-16(11-15)22-19(24)18(29-21(22)28)10-14-5-3-8-17(9-14)27-13(2)20(25)26/h3-11,13H,1-2H3,(H,25,26)/b18-10+.
What are the key properties of 2-[3-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
2-[3-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 427.50 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 43862382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).