5-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H14N2O4S3 — CID 87961256

IUPAC5-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)SC1=Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCO2
InChIInChI=1S/C18H14N2O4S3/c21-17-16(26-18(25)19-17)11-12-6-7-15-14(10-12)20(8-9-24-15)27(22,23)13-4-2-1-3-5-13/h1-7,10-11H,8-9H2,(H,19,21,25)
InChIKeyYFPZMYHLCUIFAE-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.76
Rot. Bonds3

About 5-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 87961256) has the molecular formula C18H14N2O4S3 and a molecular weight of 418.52 g/mol. Its IUPAC name is 5-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID87961256
Molecular FormulaC18H14N2O4S3
Molecular Weight418.52 g/mol
Exact Mass418.01
IUPAC Name5-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)SC1=Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCO2
InChIInChI=1S/C18H14N2O4S3/c21-17-16(26-18(25)19-17)11-12-6-7-15-14(10-12)20(8-9-24-15)27(22,23)13-4-2-1-3-5-13/h1-7,10-11H,8-9H2,(H,19,21,25)
InChIKeyYFPZMYHLCUIFAE-UHFFFAOYSA-N
XLogP2.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 87961256) is 5-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)SC1=Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCO2.
What is the InChIKey of 5-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YFPZMYHLCUIFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4S3/c21-17-16(26-18(25)19-17)11-12-6-7-15-14(10-12)20(8-9-24-15)27(22,23)13-4-2-1-3-5-13/h1-7,10-11H,8-9H2,(H,19,21,25).
What are the key properties of 5-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 418.52 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 87961256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).