3-[[2-chloro-6-ethoxy-4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid

C22H20ClNO5S2 — CID 3577302

IUPAC3-[[2-chloro-6-ethoxy-4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESCCOc1cc(C=C2SC(=S)N(CC)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C22H20ClNO5S2/c1-3-24-20(25)18(31-22(24)30)11-14-9-16(23)19(17(10-14)28-4-2)29-12-13-6-5-7-15(8-13)21(26)27/h5-11H,3-4,12H2,1-2H3,(H,26,27)
InChIKeyPKKQALZIXCBMFT-UHFFFAOYSA-N
MW477.99 g/mol
LogP5.24
Rot. Bonds8

About 3-[[2-chloro-6-ethoxy-4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid

3-[[2-chloro-6-ethoxy-4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 3577302) has the molecular formula C22H20ClNO5S2 and a molecular weight of 477.99 g/mol. Its IUPAC name is 3-[[2-chloro-6-ethoxy-4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-6-ethoxy-4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
PubChem CID3577302
Molecular FormulaC22H20ClNO5S2
Molecular Weight477.99 g/mol
Exact Mass477.05
IUPAC Name3-[[2-chloro-6-ethoxy-4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESCCOc1cc(C=C2SC(=S)N(CC)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C22H20ClNO5S2/c1-3-24-20(25)18(31-22(24)30)11-14-9-16(23)19(17(10-14)28-4-2)29-12-13-6-5-7-15(8-13)21(26)27/h5-11H,3-4,12H2,1-2H3,(H,26,27)
InChIKeyPKKQALZIXCBMFT-UHFFFAOYSA-N
XLogP5.24
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.99
LogP ≤ 55.24
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

3-[[2-chloro-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126249522
5-[[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4598572
3-[[2-chloro-6-ethoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 21377295
3-[[2-bromo-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126385410
(5E)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2209814
3-[[2-chloro-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126024701
3-[[(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228104
N-[(5Z)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126185986
3-[[2-bromo-4-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126146287
(5Z)-5-[[3-chloro-4-[3-(2,3-dimethylphenoxy)propoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92955534
(5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346625
3-[[2-chloro-4-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126100671

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-6-ethoxy-4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-chloro-6-ethoxy-4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid (CID 3577302) is 3-[[2-chloro-6-ethoxy-4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-chloro-6-ethoxy-4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-chloro-6-ethoxy-4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid is CCOc1cc(C=C2SC(=S)N(CC)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-chloro-6-ethoxy-4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
The InChIKey is PKKQALZIXCBMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO5S2/c1-3-24-20(25)18(31-22(24)30)11-14-9-16(23)19(17(10-14)28-4-2)29-12-13-6-5-7-15(8-13)21(26)27/h5-11H,3-4,12H2,1-2H3,(H,26,27).
What are the key properties of 3-[[2-chloro-6-ethoxy-4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
3-[[2-chloro-6-ethoxy-4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 477.99 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-6-ethoxy-4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 3577302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).