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

C17H16N2O5S2 — CID 17027063

IUPAC2-[(5E)-5-[[4-(3-cyanopropoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)ccc1OCCCC#N
InChIInChI=1S/C17H16N2O5S2/c1-23-13-8-11(4-5-12(13)24-7-3-2-6-18)9-14-16(22)19(10-15(20)21)17(25)26-14/h4-5,8-9H,2-3,7,10H2,1H3,(H,20,21)/b14-9+
InChIKeyCPEYXGPPNKPFQI-NTEUORMPSA-N
MW392.46 g/mol
LogP2.66
Rot. Bonds8

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

2-[(5E)-5-[[4-(3-cyanopropoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 17027063) has the molecular formula C17H16N2O5S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-(3-cyanopropoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[[4-(3-cyanopropoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID17027063
Molecular FormulaC17H16N2O5S2
Molecular Weight392.46 g/mol
Exact Mass392.05
IUPAC Name2-[(5E)-5-[[4-(3-cyanopropoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)ccc1OCCCC#N
InChIInChI=1S/C17H16N2O5S2/c1-23-13-8-11(4-5-12(13)24-7-3-2-6-18)9-14-16(22)19(10-15(20)21)17(25)26-14/h4-5,8-9H,2-3,7,10H2,1H3,(H,20,21)/b14-9+
InChIKeyCPEYXGPPNKPFQI-NTEUORMPSA-N
XLogP2.66
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 45054037
2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2769999
(2S)-2-[4-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 2178520
2-[(5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1404789
2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1327381
2-[(5E)-5-[(3-iodo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 126338285
4-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 19199014
2-[5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2902925
4-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 19199011
2-[(5E)-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18774196
2-[(5E)-5-[[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18532717
2-[(5E)-5-[(4-benzoyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18773913

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[4-(3-cyanopropoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[[4-(3-cyanopropoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 17027063) is 2-[(5E)-5-[[4-(3-cyanopropoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[[4-(3-cyanopropoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[[4-(3-cyanopropoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is COc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)ccc1OCCCC#N.
What is the InChIKey of 2-[(5E)-5-[[4-(3-cyanopropoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is CPEYXGPPNKPFQI-NTEUORMPSA-N. The full InChI is InChI=1S/C17H16N2O5S2/c1-23-13-8-11(4-5-12(13)24-7-3-2-6-18)9-14-16(22)19(10-15(20)21)17(25)26-14/h4-5,8-9H,2-3,7,10H2,1H3,(H,20,21)/b14-9+.
What are the key properties of 2-[(5E)-5-[[4-(3-cyanopropoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[[4-(3-cyanopropoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 392.46 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[4-(3-cyanopropoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 17027063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).