(5E)-5-benzylidene-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,3-thiazol-4-one

C24H16N2O2S3 — CID 6447361

IUPAC(5E)-5-benzylidene-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,3-thiazol-4-one
SMILESO=C1N=C(SCC(=O)N2c3ccccc3Sc3ccccc32)S/C1=C/c1ccccc1
InChIInChI=1S/C24H16N2O2S3/c27-22(15-29-24-25-23(28)21(31-24)14-16-8-2-1-3-9-16)26-17-10-4-6-12-19(17)30-20-13-7-5-11-18(20)26/h1-14H,15H2/b21-14+
InChIKeyHOGDSFKJDMYNNT-KGENOOAVSA-N
MW460.61 g/mol
LogP6.22
Rot. Bonds3

About (5E)-5-benzylidene-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,3-thiazol-4-one

(5E)-5-benzylidene-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,3-thiazol-4-one (PubChem CID 6447361) has the molecular formula C24H16N2O2S3 and a molecular weight of 460.61 g/mol. Its IUPAC name is (5E)-5-benzylidene-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-benzylidene-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,3-thiazol-4-one
PubChem CID6447361
Molecular FormulaC24H16N2O2S3
Molecular Weight460.61 g/mol
Exact Mass460.04
IUPAC Name(5E)-5-benzylidene-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,3-thiazol-4-one
SMILESO=C1N=C(SCC(=O)N2c3ccccc3Sc3ccccc32)S/C1=C/c1ccccc1
InChIInChI=1S/C24H16N2O2S3/c27-22(15-29-24-25-23(28)21(31-24)14-16-8-2-1-3-9-16)26-17-10-4-6-12-19(17)30-20-13-7-5-11-18(20)26/h1-14H,15H2/b21-14+
InChIKeyHOGDSFKJDMYNNT-KGENOOAVSA-N
XLogP6.22
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-benzylidene-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-benzylidene-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,3-thiazol-4-one (CID 6447361) is (5E)-5-benzylidene-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-benzylidene-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-benzylidene-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,3-thiazol-4-one is O=C1N=C(SCC(=O)N2c3ccccc3Sc3ccccc32)S/C1=C/c1ccccc1.
What is the InChIKey of (5E)-5-benzylidene-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,3-thiazol-4-one?
The InChIKey is HOGDSFKJDMYNNT-KGENOOAVSA-N. The full InChI is InChI=1S/C24H16N2O2S3/c27-22(15-29-24-25-23(28)21(31-24)14-16-8-2-1-3-9-16)26-17-10-4-6-12-19(17)30-20-13-7-5-11-18(20)26/h1-14H,15H2/b21-14+.
What are the key properties of (5E)-5-benzylidene-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,3-thiazol-4-one?
(5E)-5-benzylidene-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,3-thiazol-4-one has a molecular weight of 460.61 g/mol, XLogP of 6.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,3-thiazol-4-one is sourced from PubChem (CID 6447361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).