[(1Z,3E)-1-[(7Z)-6-oxo-8-phenyl-3,4-dihydro-2H-1,5-dithiocin-7-yl]-4-phenyl-1-propan-2-yloxybuta-1,3-dien-2-yl] acetate

C27H28O4S2 — CID 5469263

IUPAC[(1Z,3E)-1-[(7Z)-6-oxo-8-phenyl-3,4-dihydro-2H-1,5-dithiocin-7-yl]-4-phenyl-1-propan-2-yloxybuta-1,3-dien-2-yl] acetate
SMILESCC(=O)OC(/C=C/c1ccccc1)=C(OC(C)C)/C1=C(\c2ccccc2)SCCCSC1=O
InChIInChI=1S/C27H28O4S2/c1-19(2)30-25(23(31-20(3)28)16-15-21-11-6-4-7-12-21)24-26(22-13-8-5-9-14-22)32-17-10-18-33-27(24)29/h4-9,11-16,19H,10,17-18H2,1-3H3/b16-15+,25-23-,26-24-
InChIKeyUWMJYRJZPFKNII-ODCXACCNSA-N
MW480.65 g/mol
LogP6.71
Rot. Bonds7

About [(1Z,3E)-1-[(7Z)-6-oxo-8-phenyl-3,4-dihydro-2H-1,5-dithiocin-7-yl]-4-phenyl-1-propan-2-yloxybuta-1,3-dien-2-yl] acetate

[(1Z,3E)-1-[(7Z)-6-oxo-8-phenyl-3,4-dihydro-2H-1,5-dithiocin-7-yl]-4-phenyl-1-propan-2-yloxybuta-1,3-dien-2-yl] acetate (PubChem CID 5469263) has the molecular formula C27H28O4S2 and a molecular weight of 480.65 g/mol. Its IUPAC name is [(1Z,3E)-1-[(7Z)-6-oxo-8-phenyl-3,4-dihydro-2H-1,5-dithiocin-7-yl]-4-phenyl-1-propan-2-yloxybuta-1,3-dien-2-yl] acetate.

Molecular Properties

Compound Name[(1Z,3E)-1-[(7Z)-6-oxo-8-phenyl-3,4-dihydro-2H-1,5-dithiocin-7-yl]-4-phenyl-1-propan-2-yloxybuta-1,3-dien-2-yl] acetate
PubChem CID5469263
Molecular FormulaC27H28O4S2
Molecular Weight480.65 g/mol
Exact Mass480.14
IUPAC Name[(1Z,3E)-1-[(7Z)-6-oxo-8-phenyl-3,4-dihydro-2H-1,5-dithiocin-7-yl]-4-phenyl-1-propan-2-yloxybuta-1,3-dien-2-yl] acetate
SMILESCC(=O)OC(/C=C/c1ccccc1)=C(OC(C)C)/C1=C(\c2ccccc2)SCCCSC1=O
InChIInChI=1S/C27H28O4S2/c1-19(2)30-25(23(31-20(3)28)16-15-21-11-6-4-7-12-21)24-26(22-13-8-5-9-14-22)32-17-10-18-33-27(24)29/h4-9,11-16,19H,10,17-18H2,1-3H3/b16-15+,25-23-,26-24-
InChIKeyUWMJYRJZPFKNII-ODCXACCNSA-N
XLogP6.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [(1Z,3E)-1-[(7Z)-6-oxo-8-phenyl-3,4-dihydro-2H-1,5-dithiocin-7-yl]-4-phenyl-1-propan-2-yloxybuta-1,3-dien-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1Z,3E)-1-[(7Z)-6-oxo-8-phenyl-3,4-dihydro-2H-1,5-dithiocin-7-yl]-4-phenyl-1-propan-2-yloxybuta-1,3-dien-2-yl] acetate?
The IUPAC name of [(1Z,3E)-1-[(7Z)-6-oxo-8-phenyl-3,4-dihydro-2H-1,5-dithiocin-7-yl]-4-phenyl-1-propan-2-yloxybuta-1,3-dien-2-yl] acetate (CID 5469263) is [(1Z,3E)-1-[(7Z)-6-oxo-8-phenyl-3,4-dihydro-2H-1,5-dithiocin-7-yl]-4-phenyl-1-propan-2-yloxybuta-1,3-dien-2-yl] acetate.
What is the SMILES notation for [(1Z,3E)-1-[(7Z)-6-oxo-8-phenyl-3,4-dihydro-2H-1,5-dithiocin-7-yl]-4-phenyl-1-propan-2-yloxybuta-1,3-dien-2-yl] acetate?
The canonical SMILES for [(1Z,3E)-1-[(7Z)-6-oxo-8-phenyl-3,4-dihydro-2H-1,5-dithiocin-7-yl]-4-phenyl-1-propan-2-yloxybuta-1,3-dien-2-yl] acetate is CC(=O)OC(/C=C/c1ccccc1)=C(OC(C)C)/C1=C(\c2ccccc2)SCCCSC1=O.
What is the InChIKey of [(1Z,3E)-1-[(7Z)-6-oxo-8-phenyl-3,4-dihydro-2H-1,5-dithiocin-7-yl]-4-phenyl-1-propan-2-yloxybuta-1,3-dien-2-yl] acetate?
The InChIKey is UWMJYRJZPFKNII-ODCXACCNSA-N. The full InChI is InChI=1S/C27H28O4S2/c1-19(2)30-25(23(31-20(3)28)16-15-21-11-6-4-7-12-21)24-26(22-13-8-5-9-14-22)32-17-10-18-33-27(24)29/h4-9,11-16,19H,10,17-18H2,1-3H3/b16-15+,25-23-,26-24-.
What are the key properties of [(1Z,3E)-1-[(7Z)-6-oxo-8-phenyl-3,4-dihydro-2H-1,5-dithiocin-7-yl]-4-phenyl-1-propan-2-yloxybuta-1,3-dien-2-yl] acetate?
[(1Z,3E)-1-[(7Z)-6-oxo-8-phenyl-3,4-dihydro-2H-1,5-dithiocin-7-yl]-4-phenyl-1-propan-2-yloxybuta-1,3-dien-2-yl] acetate has a molecular weight of 480.65 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3E)-1-[(7Z)-6-oxo-8-phenyl-3,4-dihydro-2H-1,5-dithiocin-7-yl]-4-phenyl-1-propan-2-yloxybuta-1,3-dien-2-yl] acetate is sourced from PubChem (CID 5469263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).