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

C16H17NO5S2 — CID 43861739

IUPAC2-[3-[(Z)-[3-(3-hydroxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCC(Oc1cccc(/C=C2\SC(=S)N(CCCO)C2=O)c1)C(=O)O
InChIInChI=1S/C16H17NO5S2/c1-10(15(20)21)22-12-5-2-4-11(8-12)9-13-14(19)17(6-3-7-18)16(23)24-13/h2,4-5,8-10,18H,3,6-7H2,1H3,(H,20,21)/b13-9-
InChIKeyXXSTYTNFTOSMOD-LCYFTJDESA-N
MW367.45 g/mol
LogP2.12
Rot. Bonds7

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

2-[3-[(Z)-[3-(3-hydroxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 43861739) has the molecular formula C16H17NO5S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[3-[(Z)-[3-(3-hydroxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-[(Z)-[3-(3-hydroxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
PubChem CID43861739
Molecular FormulaC16H17NO5S2
Molecular Weight367.45 g/mol
Exact Mass367.05
IUPAC Name2-[3-[(Z)-[3-(3-hydroxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCC(Oc1cccc(/C=C2\SC(=S)N(CCCO)C2=O)c1)C(=O)O
InChIInChI=1S/C16H17NO5S2/c1-10(15(20)21)22-12-5-2-4-11(8-12)9-13-14(19)17(6-3-7-18)16(23)24-13/h2,4-5,8-10,18H,3,6-7H2,1H3,(H,20,21)/b13-9-
InChIKeyXXSTYTNFTOSMOD-LCYFTJDESA-N
XLogP2.12
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.12
H-Bond Donors ≤ 52
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-[3-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862393
(5Z)-3-(3-hydroxypropyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409250
2-[3-[(Z)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 43826883
4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 3805604
2-[(5Z)-5-[[3-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 43861324
10-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429203
11-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4514375
3-pentyl-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3828805
6-[(5E)-4-oxo-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 19195818
2-[3-[(E)-[3-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862357
ethyl 4-[(5E)-5-[(3-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199323
ethyl 3-[(5E)-4-oxo-5-[(3-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19198842

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-[3-(3-hydroxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[3-[(Z)-[3-(3-hydroxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 43861739) is 2-[3-[(Z)-[3-(3-hydroxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[(Z)-[3-(3-hydroxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[3-[(Z)-[3-(3-hydroxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is CC(Oc1cccc(/C=C2\SC(=S)N(CCCO)C2=O)c1)C(=O)O.
What is the InChIKey of 2-[3-[(Z)-[3-(3-hydroxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The InChIKey is XXSTYTNFTOSMOD-LCYFTJDESA-N. The full InChI is InChI=1S/C16H17NO5S2/c1-10(15(20)21)22-12-5-2-4-11(8-12)9-13-14(19)17(6-3-7-18)16(23)24-13/h2,4-5,8-10,18H,3,6-7H2,1H3,(H,20,21)/b13-9-.
What are the key properties of 2-[3-[(Z)-[3-(3-hydroxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
2-[3-[(Z)-[3-(3-hydroxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 367.45 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-[3-(3-hydroxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 43861739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).