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

C20H16ClNO5S2 — CID 27418389

IUPAC3-[4-[(E)-[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(/C=C2/SC(=S)N(c3ccccc3Cl)C2=O)ccc1OCCC(=O)O
InChIInChI=1S/C20H16ClNO5S2/c1-26-16-10-12(6-7-15(16)27-9-8-18(23)24)11-17-19(25)22(20(28)29-17)14-5-3-2-4-13(14)21/h2-7,10-11H,8-9H2,1H3,(H,23,24)/b17-11+
InChIKeyMNLTXCSVAXVGCZ-GZTJUZNOSA-N
MW449.94 g/mol
LogP4.61
Rot. Bonds7

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

3-[4-[(E)-[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid (PubChem CID 27418389) has the molecular formula C20H16ClNO5S2 and a molecular weight of 449.94 g/mol. Its IUPAC name is 3-[4-[(E)-[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[(E)-[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
PubChem CID27418389
Molecular FormulaC20H16ClNO5S2
Molecular Weight449.94 g/mol
Exact Mass449.02
IUPAC Name3-[4-[(E)-[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(/C=C2/SC(=S)N(c3ccccc3Cl)C2=O)ccc1OCCC(=O)O
InChIInChI=1S/C20H16ClNO5S2/c1-26-16-10-12(6-7-15(16)27-9-8-18(23)24)11-17-19(25)22(20(28)29-17)14-5-3-2-4-13(14)21/h2-7,10-11H,8-9H2,1H3,(H,23,24)/b17-11+
InChIKeyMNLTXCSVAXVGCZ-GZTJUZNOSA-N
XLogP4.61
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.61
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

(5Z)-3-(2-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1417719
3-[4-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 27418420
2-[4-[[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 2924268
3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 27418580
5-[[3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3999139
3-[4-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 27418546
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2297184
3-[5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 3694655
(5Z)-3-(2-chlorophenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1387054
N-(2,3-dichlorophenyl)-2-[2-methoxy-4-[(Z)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126245437
4-[(5Z)-5-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 19199016
(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354271

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The IUPAC name of 3-[4-[(E)-[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid (CID 27418389) is 3-[4-[(E)-[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[(E)-[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The canonical SMILES for 3-[4-[(E)-[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid is COc1cc(/C=C2/SC(=S)N(c3ccccc3Cl)C2=O)ccc1OCCC(=O)O.
What is the InChIKey of 3-[4-[(E)-[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The InChIKey is MNLTXCSVAXVGCZ-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H16ClNO5S2/c1-26-16-10-12(6-7-15(16)27-9-8-18(23)24)11-17-19(25)22(20(28)29-17)14-5-3-2-4-13(14)21/h2-7,10-11H,8-9H2,1H3,(H,23,24)/b17-11+.
What are the key properties of 3-[4-[(E)-[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
3-[4-[(E)-[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid has a molecular weight of 449.94 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 27418389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).