(5Z)-5-[[3-oxo-4-[(3-propan-2-ylsulfonylphenyl)methyl]-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione

C22H20N2O6S2 — CID 18452383

IUPAC(5Z)-5-[[3-oxo-4-[(3-propan-2-ylsulfonylphenyl)methyl]-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)S(=O)(=O)c1cccc(CN2C(=O)COc3ccc(/C=C4\SC(=O)NC4=O)cc32)c1
InChIInChI=1S/C22H20N2O6S2/c1-13(2)32(28,29)16-5-3-4-15(8-16)11-24-17-9-14(6-7-18(17)30-12-20(24)25)10-19-21(26)23-22(27)31-19/h3-10,13H,11-12H2,1-2H3,(H,23,26,27)/b19-10-
InChIKeyZYIPVXFDXIQZMF-GRSHGNNSSA-N
MW472.54 g/mol
LogP3.12
Rot. Bonds5

About (5Z)-5-[[3-oxo-4-[(3-propan-2-ylsulfonylphenyl)methyl]-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3-oxo-4-[(3-propan-2-ylsulfonylphenyl)methyl]-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 18452383) has the molecular formula C22H20N2O6S2 and a molecular weight of 472.54 g/mol. Its IUPAC name is (5Z)-5-[[3-oxo-4-[(3-propan-2-ylsulfonylphenyl)methyl]-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-oxo-4-[(3-propan-2-ylsulfonylphenyl)methyl]-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID18452383
Molecular FormulaC22H20N2O6S2
Molecular Weight472.54 g/mol
Exact Mass472.08
IUPAC Name(5Z)-5-[[3-oxo-4-[(3-propan-2-ylsulfonylphenyl)methyl]-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)S(=O)(=O)c1cccc(CN2C(=O)COc3ccc(/C=C4\SC(=O)NC4=O)cc32)c1
InChIInChI=1S/C22H20N2O6S2/c1-13(2)32(28,29)16-5-3-4-15(8-16)11-24-17-9-14(6-7-18(17)30-12-20(24)25)10-19-21(26)23-22(27)31-19/h3-10,13H,11-12H2,1-2H3,(H,23,26,27)/b19-10-
InChIKeyZYIPVXFDXIQZMF-GRSHGNNSSA-N
XLogP3.12
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-oxo-4-[(3-propan-2-ylsulfonylphenyl)methyl]-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-oxo-4-[(3-propan-2-ylsulfonylphenyl)methyl]-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 18452383) is (5Z)-5-[[3-oxo-4-[(3-propan-2-ylsulfonylphenyl)methyl]-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-oxo-4-[(3-propan-2-ylsulfonylphenyl)methyl]-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-oxo-4-[(3-propan-2-ylsulfonylphenyl)methyl]-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is CC(C)S(=O)(=O)c1cccc(CN2C(=O)COc3ccc(/C=C4\SC(=O)NC4=O)cc32)c1.
What is the InChIKey of (5Z)-5-[[3-oxo-4-[(3-propan-2-ylsulfonylphenyl)methyl]-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZYIPVXFDXIQZMF-GRSHGNNSSA-N. The full InChI is InChI=1S/C22H20N2O6S2/c1-13(2)32(28,29)16-5-3-4-15(8-16)11-24-17-9-14(6-7-18(17)30-12-20(24)25)10-19-21(26)23-22(27)31-19/h3-10,13H,11-12H2,1-2H3,(H,23,26,27)/b19-10-.
What are the key properties of (5Z)-5-[[3-oxo-4-[(3-propan-2-ylsulfonylphenyl)methyl]-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-oxo-4-[(3-propan-2-ylsulfonylphenyl)methyl]-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 472.54 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-oxo-4-[(3-propan-2-ylsulfonylphenyl)methyl]-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18452383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).