3-perylen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one

C23H13NOS2 — CID 88789858

IUPAC3-perylen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1CSC(=S)N1c1ccc2cccc3c4cccc5cccc(c1c23)c54
InChIInChI=1S/C23H13NOS2/c25-19-12-27-23(26)24(19)18-11-10-14-6-2-8-16-15-7-1-4-13-5-3-9-17(20(13)15)22(18)21(14)16/h1-11H,12H2
InChIKeyCTPXPCXVFJNNGB-UHFFFAOYSA-N
MW383.50 g/mol
LogP6.10
Rot. Bonds1

About 3-perylen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one

3-perylen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 88789858) has the molecular formula C23H13NOS2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 3-perylen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-perylen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID88789858
Molecular FormulaC23H13NOS2
Molecular Weight383.50 g/mol
Exact Mass383.04
IUPAC Name3-perylen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1CSC(=S)N1c1ccc2cccc3c4cccc5cccc(c1c23)c54
InChIInChI=1S/C23H13NOS2/c25-19-12-27-23(26)24(19)18-11-10-14-6-2-8-16-15-7-1-4-13-5-3-9-17(20(13)15)22(18)21(14)16/h1-11H,12H2
InChIKeyCTPXPCXVFJNNGB-UHFFFAOYSA-N
XLogP6.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.50
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-perylen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-perylen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 88789858) is 3-perylen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-perylen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-perylen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1CSC(=S)N1c1ccc2cccc3c4cccc5cccc(c1c23)c54.
What is the InChIKey of 3-perylen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CTPXPCXVFJNNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13NOS2/c25-19-12-27-23(26)24(19)18-11-10-14-6-2-8-16-15-7-1-4-13-5-3-9-17(20(13)15)22(18)21(14)16/h1-11H,12H2.
What are the key properties of 3-perylen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
3-perylen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 383.50 g/mol, XLogP of 6.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-perylen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 88789858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).