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

C29H43NO3S2 — CID 3002866

IUPAC2-[(5E)-4-oxo-5-(1-phenyloctadecylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCCCCCCCCCCCCCCCC/C(=C1\SC(=S)N(CC(=O)O)C1=O)c1ccccc1
InChIInChI=1S/C29H43NO3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(24-20-17-16-18-21-24)27-28(33)30(23-26(31)32)29(34)35-27/h16-18,20-21H,2-15,19,22-23H2,1H3,(H,31,32)/b27-25+
InChIKeyICLJHOWFBIKPDB-IMVLJIQESA-N
MW517.80 g/mol
LogP8.60
Rot. Bonds19

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

2-[(5E)-4-oxo-5-(1-phenyloctadecylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 3002866) has the molecular formula C29H43NO3S2 and a molecular weight of 517.80 g/mol. Its IUPAC name is 2-[(5E)-4-oxo-5-(1-phenyloctadecylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-4-oxo-5-(1-phenyloctadecylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID3002866
Molecular FormulaC29H43NO3S2
Molecular Weight517.80 g/mol
Exact Mass517.27
IUPAC Name2-[(5E)-4-oxo-5-(1-phenyloctadecylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCCCCCCCCCCCCCCCC/C(=C1\SC(=S)N(CC(=O)O)C1=O)c1ccccc1
InChIInChI=1S/C29H43NO3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(24-20-17-16-18-21-24)27-28(33)30(23-26(31)32)29(34)35-27/h16-18,20-21H,2-15,19,22-23H2,1H3,(H,31,32)/b27-25+
InChIKeyICLJHOWFBIKPDB-IMVLJIQESA-N
XLogP8.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.80
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-4-oxo-5-(1-phenyloctadecylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-4-oxo-5-(1-phenyloctadecylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 3002866) is 2-[(5E)-4-oxo-5-(1-phenyloctadecylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-4-oxo-5-(1-phenyloctadecylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-4-oxo-5-(1-phenyloctadecylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCCCCCCCCCCCCCCCC/C(=C1\SC(=S)N(CC(=O)O)C1=O)c1ccccc1.
What is the InChIKey of 2-[(5E)-4-oxo-5-(1-phenyloctadecylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is ICLJHOWFBIKPDB-IMVLJIQESA-N. The full InChI is InChI=1S/C29H43NO3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(24-20-17-16-18-21-24)27-28(33)30(23-26(31)32)29(34)35-27/h16-18,20-21H,2-15,19,22-23H2,1H3,(H,31,32)/b27-25+.
What are the key properties of 2-[(5E)-4-oxo-5-(1-phenyloctadecylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-4-oxo-5-(1-phenyloctadecylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 517.80 g/mol, XLogP of 8.60, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-4-oxo-5-(1-phenyloctadecylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 3002866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).