(2S)-2-[(5Z)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid

C30H25NO4S2 — CID 70684908

IUPAC(2S)-2-[(5Z)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
SMILESCc1ccc(C(=O)/C=C/c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cc2)c(C)c1
InChIInChI=1S/C30H25NO4S2/c1-19-8-14-24(20(2)16-19)26(32)15-13-21-9-11-23(12-10-21)18-27-28(33)31(30(36)37-27)25(29(34)35)17-22-6-4-3-5-7-22/h3-16,18,25H,17H2,1-2H3,(H,34,35)/b15-13+,27-18-/t25-/m0/s1
InChIKeyGASSFIUDJDBYLV-HZKMMRIRSA-N
MW527.67 g/mol
LogP6.10
Rot. Bonds8

About (2S)-2-[(5Z)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid

(2S)-2-[(5Z)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (PubChem CID 70684908) has the molecular formula C30H25NO4S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is (2S)-2-[(5Z)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5Z)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
PubChem CID70684908
Molecular FormulaC30H25NO4S2
Molecular Weight527.67 g/mol
Exact Mass527.12
IUPAC Name(2S)-2-[(5Z)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
SMILESCc1ccc(C(=O)/C=C/c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cc2)c(C)c1
InChIInChI=1S/C30H25NO4S2/c1-19-8-14-24(20(2)16-19)26(32)15-13-21-9-11-23(12-10-21)18-27-28(33)31(30(36)37-27)25(29(34)35)17-22-6-4-3-5-7-22/h3-16,18,25H,17H2,1-2H3,(H,34,35)/b15-13+,27-18-/t25-/m0/s1
InChIKeyGASSFIUDJDBYLV-HZKMMRIRSA-N
XLogP6.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5Z)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(5Z)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (CID 70684908) is (2S)-2-[(5Z)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(5Z)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(5Z)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is Cc1ccc(C(=O)/C=C/c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cc2)c(C)c1.
What is the InChIKey of (2S)-2-[(5Z)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The InChIKey is GASSFIUDJDBYLV-HZKMMRIRSA-N. The full InChI is InChI=1S/C30H25NO4S2/c1-19-8-14-24(20(2)16-19)26(32)15-13-21-9-11-23(12-10-21)18-27-28(33)31(30(36)37-27)25(29(34)35)17-22-6-4-3-5-7-22/h3-16,18,25H,17H2,1-2H3,(H,34,35)/b15-13+,27-18-/t25-/m0/s1.
What are the key properties of (2S)-2-[(5Z)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
(2S)-2-[(5Z)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid has a molecular weight of 527.67 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5Z)-5-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 70684908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).