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

C28H41NO3S2 — CID 5278818

IUPAC2-[(5E)-4-oxo-5-(1-phenylheptadecylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCCCCCCCCCCCCCCC/C(=C1\SC(=S)N(CC(=O)O)C1=O)c1ccccc1
InChIInChI=1S/C28H41NO3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(23-19-16-15-17-20-23)26-27(32)29(22-25(30)31)28(33)34-26/h15-17,19-20H,2-14,18,21-22H2,1H3,(H,30,31)/b26-24+
InChIKeyVZGVTZXSDLZKJM-SHHOIMCASA-N
MW503.77 g/mol
LogP8.21
Rot. Bonds18

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

2-[(5E)-4-oxo-5-(1-phenylheptadecylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 5278818) has the molecular formula C28H41NO3S2 and a molecular weight of 503.77 g/mol. Its IUPAC name is 2-[(5E)-4-oxo-5-(1-phenylheptadecylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-4-oxo-5-(1-phenylheptadecylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID5278818
Molecular FormulaC28H41NO3S2
Molecular Weight503.77 g/mol
Exact Mass503.25
IUPAC Name2-[(5E)-4-oxo-5-(1-phenylheptadecylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCCCCCCCCCCCCCCC/C(=C1\SC(=S)N(CC(=O)O)C1=O)c1ccccc1
InChIInChI=1S/C28H41NO3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(23-19-16-15-17-20-23)26-27(32)29(22-25(30)31)28(33)34-26/h15-17,19-20H,2-14,18,21-22H2,1H3,(H,30,31)/b26-24+
InChIKeyVZGVTZXSDLZKJM-SHHOIMCASA-N
XLogP8.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.77
LogP ≤ 58.21
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-phenylheptadecylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-4-oxo-5-(1-phenylheptadecylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 5278818) is 2-[(5E)-4-oxo-5-(1-phenylheptadecylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-4-oxo-5-(1-phenylheptadecylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-4-oxo-5-(1-phenylheptadecylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCCCCCCCCCCCCCCC/C(=C1\SC(=S)N(CC(=O)O)C1=O)c1ccccc1.
What is the InChIKey of 2-[(5E)-4-oxo-5-(1-phenylheptadecylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is VZGVTZXSDLZKJM-SHHOIMCASA-N. The full InChI is InChI=1S/C28H41NO3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(23-19-16-15-17-20-23)26-27(32)29(22-25(30)31)28(33)34-26/h15-17,19-20H,2-14,18,21-22H2,1H3,(H,30,31)/b26-24+.
What are the key properties of 2-[(5E)-4-oxo-5-(1-phenylheptadecylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-4-oxo-5-(1-phenylheptadecylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 503.77 g/mol, XLogP of 8.21, 18 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-phenylheptadecylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 5278818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).