2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C21H27NO5S2 — CID 45054037

IUPAC2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCCCCCCCOc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1OC
InChIInChI=1S/C21H27NO5S2/c1-3-4-5-6-7-8-11-27-16-10-9-15(12-17(16)26-2)13-18-20(25)22(14-19(23)24)21(28)29-18/h9-10,12-13H,3-8,11,14H2,1-2H3,(H,23,24)/b18-13+
InChIKeyNBOTZDIQEWRAIS-QGOAFFKASA-N
MW437.58 g/mol
LogP4.72
Rot. Bonds12

About 2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 45054037) has the molecular formula C21H27NO5S2 and a molecular weight of 437.58 g/mol. Its IUPAC name is 2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID45054037
Molecular FormulaC21H27NO5S2
Molecular Weight437.58 g/mol
Exact Mass437.13
IUPAC Name2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCCCCCCCOc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1OC
InChIInChI=1S/C21H27NO5S2/c1-3-4-5-6-7-8-11-27-16-10-9-15(12-17(16)26-2)13-18-20(25)22(14-19(23)24)21(28)29-18/h9-10,12-13H,3-8,11,14H2,1-2H3,(H,23,24)/b18-13+
InChIKeyNBOTZDIQEWRAIS-QGOAFFKASA-N
XLogP4.72
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 19199011
4-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 19199014
2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2769999
methyl 3-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19172698
2-[(5E)-5-[[4-(3-cyanopropoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 17027063
pentyl 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 7655208
cyclohexyl 2-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 19182790
2-[5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 4514461
5-[(3,4-dimethoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4526091
propyl 4-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199479
2-[5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2789887
2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 45054032

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 45054037) is 2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCCCCCCCOc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1OC.
What is the InChIKey of 2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is NBOTZDIQEWRAIS-QGOAFFKASA-N. The full InChI is InChI=1S/C21H27NO5S2/c1-3-4-5-6-7-8-11-27-16-10-9-15(12-17(16)26-2)13-18-20(25)22(14-19(23)24)21(28)29-18/h9-10,12-13H,3-8,11,14H2,1-2H3,(H,23,24)/b18-13+.
What are the key properties of 2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 437.58 g/mol, XLogP of 4.72, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 45054037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).