(5Z)-5-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione

C18H20N2O4S — CID 42168256

IUPAC(5Z)-5-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCC[C@H]1CN(C(=O)/C=C2\SC(=O)NC2=O)Cc2ccccc2O1
InChIInChI=1S/C18H20N2O4S/c1-2-3-7-13-11-20(10-12-6-4-5-8-14(12)24-13)16(21)9-15-17(22)19-18(23)25-15/h4-6,8-9,13H,2-3,7,10-11H2,1H3,(H,19,22,23)/b15-9-/t13-/m0/s1
InChIKeyPNZDMJJSYTWOKO-GRRFOWRYSA-N
MW360.44 g/mol
LogP2.83
Rot. Bonds4

About (5Z)-5-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 42168256) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is (5Z)-5-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione
PubChem CID42168256
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name(5Z)-5-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCC[C@H]1CN(C(=O)/C=C2\SC(=O)NC2=O)Cc2ccccc2O1
InChIInChI=1S/C18H20N2O4S/c1-2-3-7-13-11-20(10-12-6-4-5-8-14(12)24-13)16(21)9-15-17(22)19-18(23)25-15/h4-6,8-9,13H,2-3,7,10-11H2,1H3,(H,19,22,23)/b15-9-/t13-/m0/s1
InChIKeyPNZDMJJSYTWOKO-GRRFOWRYSA-N
XLogP2.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5Z)-5-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione (CID 42168256) is (5Z)-5-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione is CCCC[C@H]1CN(C(=O)/C=C2\SC(=O)NC2=O)Cc2ccccc2O1.
What is the InChIKey of (5Z)-5-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is PNZDMJJSYTWOKO-GRRFOWRYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-2-3-7-13-11-20(10-12-6-4-5-8-14(12)24-13)16(21)9-15-17(22)19-18(23)25-15/h4-6,8-9,13H,2-3,7,10-11H2,1H3,(H,19,22,23)/b15-9-/t13-/m0/s1.
What are the key properties of (5Z)-5-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 360.44 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[2-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 42168256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).