5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one

C17H10N2O2S2 — CID 4709580

IUPAC5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
SMILESO=C1NC(=S)C(=Cc2ccc3noc(-c4ccccc4)c3c2)S1
InChIInChI=1S/C17H10N2O2S2/c20-17-18-16(22)14(23-17)9-10-6-7-13-12(8-10)15(21-19-13)11-4-2-1-3-5-11/h1-9H,(H,18,20,22)
InChIKeyKVLOAZMYTRVCAO-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.62
Rot. Bonds2

About 5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one

5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one (PubChem CID 4709580) has the molecular formula C17H10N2O2S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
PubChem CID4709580
Molecular FormulaC17H10N2O2S2
Molecular Weight338.41 g/mol
Exact Mass338.02
IUPAC Name5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
SMILESO=C1NC(=S)C(=Cc2ccc3noc(-c4ccccc4)c3c2)S1
InChIInChI=1S/C17H10N2O2S2/c20-17-18-16(22)14(23-17)9-10-6-7-13-12(8-10)15(21-19-13)11-4-2-1-3-5-11/h1-9H,(H,18,20,22)
InChIKeyKVLOAZMYTRVCAO-UHFFFAOYSA-N
XLogP4.62
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_E(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one?
The IUPAC name of 5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one (CID 4709580) is 5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one.
What is the SMILES notation for 5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one?
The canonical SMILES for 5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one is O=C1NC(=S)C(=Cc2ccc3noc(-c4ccccc4)c3c2)S1.
What is the InChIKey of 5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one?
The InChIKey is KVLOAZMYTRVCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N2O2S2/c20-17-18-16(22)14(23-17)9-10-6-7-13-12(8-10)15(21-19-13)11-4-2-1-3-5-11/h1-9H,(H,18,20,22).
What are the key properties of 5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one?
5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one has a molecular weight of 338.41 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one is sourced from PubChem (CID 4709580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).