(5Z)-5-[[5-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H20N2O2S2 — CID 87952377

IUPAC(5Z)-5-[[5-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1ccc2c(c1)N(CCc1ccccc1)CCCO2
InChIInChI=1S/C21H20N2O2S2/c24-20-19(27-21(26)22-20)14-16-7-8-18-17(13-16)23(10-4-12-25-18)11-9-15-5-2-1-3-6-15/h1-3,5-8,13-14H,4,9-12H2,(H,22,24,26)/b19-14-
InChIKeyXKNFNBOYWROLOL-RGEXLXHISA-N
MW396.54 g/mol
LogP4.01
Rot. Bonds4

About (5Z)-5-[[5-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[5-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 87952377) has the molecular formula C21H20N2O2S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is (5Z)-5-[[5-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID87952377
Molecular FormulaC21H20N2O2S2
Molecular Weight396.54 g/mol
Exact Mass396.10
IUPAC Name(5Z)-5-[[5-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1ccc2c(c1)N(CCc1ccccc1)CCCO2
InChIInChI=1S/C21H20N2O2S2/c24-20-19(27-21(26)22-20)14-16-7-8-18-17(13-16)23(10-4-12-25-18)11-9-15-5-2-1-3-6-15/h1-3,5-8,13-14H,4,9-12H2,(H,22,24,26)/b19-14-
InChIKeyXKNFNBOYWROLOL-RGEXLXHISA-N
XLogP4.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', '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 (5Z)-5-[[5-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 87952377) is (5Z)-5-[[5-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\c1ccc2c(c1)N(CCc1ccccc1)CCCO2.
What is the InChIKey of (5Z)-5-[[5-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XKNFNBOYWROLOL-RGEXLXHISA-N. The full InChI is InChI=1S/C21H20N2O2S2/c24-20-19(27-21(26)22-20)14-16-7-8-18-17(13-16)23(10-4-12-25-18)11-9-15-5-2-1-3-6-15/h1-3,5-8,13-14H,4,9-12H2,(H,22,24,26)/b19-14-.
What are the key properties of (5Z)-5-[[5-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[5-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 396.54 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 87952377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).