5-[(5E)-4-oxo-5-[[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid

C24H21NO5S2 — CID 18847816

IUPAC5-[(5E)-4-oxo-5-[[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
SMILESO=C(O)CCCCN1C(=O)/C(=C\c2ccc(OC(=O)/C=C/c3ccccc3)cc2)SC1=S
InChIInChI=1S/C24H21NO5S2/c26-21(27)8-4-5-15-25-23(29)20(32-24(25)31)16-18-9-12-19(13-10-18)30-22(28)14-11-17-6-2-1-3-7-17/h1-3,6-7,9-14,16H,4-5,8,15H2,(H,26,27)/b14-11+,20-16+
InChIKeyLGKXVVADZDWYAF-LNNYTJQRSA-N
MW467.57 g/mol
LogP4.76
Rot. Bonds9

About 5-[(5E)-4-oxo-5-[[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid

5-[(5E)-4-oxo-5-[[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid (PubChem CID 18847816) has the molecular formula C24H21NO5S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 5-[(5E)-4-oxo-5-[[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(5E)-4-oxo-5-[[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
PubChem CID18847816
Molecular FormulaC24H21NO5S2
Molecular Weight467.57 g/mol
Exact Mass467.09
IUPAC Name5-[(5E)-4-oxo-5-[[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
SMILESO=C(O)CCCCN1C(=O)/C(=C\c2ccc(OC(=O)/C=C/c3ccccc3)cc2)SC1=S
InChIInChI=1S/C24H21NO5S2/c26-21(27)8-4-5-15-25-23(29)20(32-24(25)31)16-18-9-12-19(13-10-18)30-22(28)14-11-17-6-2-1-3-7-17/h1-3,6-7,9-14,16H,4-5,8,15H2,(H,26,27)/b14-11+,20-16+
InChIKeyLGKXVVADZDWYAF-LNNYTJQRSA-N
XLogP4.76
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.76
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 14461601
6-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 19195805
6-[(5Z)-4-oxo-5-[(3-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58642096
10-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429187
[4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2131404
[4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2131402
11-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4514375
10-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429203
methyl 6-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoate
CID 2851280
10-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429246
4-[(5E)-5-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 75409242
11-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4514994

Frequently Asked Questions

What is the IUPAC name of 5-[(5E)-4-oxo-5-[[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?
The IUPAC name of 5-[(5E)-4-oxo-5-[[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid (CID 18847816) is 5-[(5E)-4-oxo-5-[[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[(5E)-4-oxo-5-[[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?
The canonical SMILES for 5-[(5E)-4-oxo-5-[[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid is O=C(O)CCCCN1C(=O)/C(=C\c2ccc(OC(=O)/C=C/c3ccccc3)cc2)SC1=S.
What is the InChIKey of 5-[(5E)-4-oxo-5-[[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?
The InChIKey is LGKXVVADZDWYAF-LNNYTJQRSA-N. The full InChI is InChI=1S/C24H21NO5S2/c26-21(27)8-4-5-15-25-23(29)20(32-24(25)31)16-18-9-12-19(13-10-18)30-22(28)14-11-17-6-2-1-3-7-17/h1-3,6-7,9-14,16H,4-5,8,15H2,(H,26,27)/b14-11+,20-16+.
What are the key properties of 5-[(5E)-4-oxo-5-[[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?
5-[(5E)-4-oxo-5-[[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid has a molecular weight of 467.57 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5E)-4-oxo-5-[[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid is sourced from PubChem (CID 18847816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).