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

C28H20BrNO4S2 — CID 70682832

IUPAC(2S)-2-[(5Z)-5-[[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
SMILESO=C(/C=C/c1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1)c1ccc(Br)cc1
InChIInChI=1S/C28H20BrNO4S2/c29-22-13-11-21(12-14-22)24(31)15-10-18-6-8-20(9-7-18)17-25-26(32)30(28(35)36-25)23(27(33)34)16-19-4-2-1-3-5-19/h1-15,17,23H,16H2,(H,33,34)/b15-10+,25-17-/t23-/m0/s1
InChIKeyVAQNSKLOVYHHGV-VZIWGHHASA-N
MW578.51 g/mol
LogP6.24
Rot. Bonds8

About (2S)-2-[(5Z)-5-[[4-[(E)-3-(4-bromophenyl)-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-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (PubChem CID 70682832) has the molecular formula C28H20BrNO4S2 and a molecular weight of 578.51 g/mol. Its IUPAC name is (2S)-2-[(5Z)-5-[[4-[(E)-3-(4-bromophenyl)-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-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
PubChem CID70682832
Molecular FormulaC28H20BrNO4S2
Molecular Weight578.51 g/mol
Exact Mass577.00
IUPAC Name(2S)-2-[(5Z)-5-[[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
SMILESO=C(/C=C/c1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1)c1ccc(Br)cc1
InChIInChI=1S/C28H20BrNO4S2/c29-22-13-11-21(12-14-22)24(31)15-10-18-6-8-20(9-7-18)17-25-26(32)30(28(35)36-25)23(27(33)34)16-19-4-2-1-3-5-19/h1-15,17,23H,16H2,(H,33,34)/b15-10+,25-17-/t23-/m0/s1
InChIKeyVAQNSKLOVYHHGV-VZIWGHHASA-N
XLogP6.24
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.51
LogP ≤ 56.24
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-(4-bromophenyl)-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-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (CID 70682832) is (2S)-2-[(5Z)-5-[[4-[(E)-3-(4-bromophenyl)-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-(4-bromophenyl)-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-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is O=C(/C=C/c1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1)c1ccc(Br)cc1.
What is the InChIKey of (2S)-2-[(5Z)-5-[[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The InChIKey is VAQNSKLOVYHHGV-VZIWGHHASA-N. The full InChI is InChI=1S/C28H20BrNO4S2/c29-22-13-11-21(12-14-22)24(31)15-10-18-6-8-20(9-7-18)17-25-26(32)30(28(35)36-25)23(27(33)34)16-19-4-2-1-3-5-19/h1-15,17,23H,16H2,(H,33,34)/b15-10+,25-17-/t23-/m0/s1.
What are the key properties of (2S)-2-[(5Z)-5-[[4-[(E)-3-(4-bromophenyl)-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-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid has a molecular weight of 578.51 g/mol, XLogP of 6.24, 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-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 70682832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).