2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide (PubChem CID 24530445) has the molecular formula C23H21FN2O5S2 and a molecular weight of 488.56 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide.

Molecular Properties

Compound Name	2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
PubChem CID	24530445
Molecular Formula	C23H21FN2O5S2
Molecular Weight	488.56 g/mol
Exact Mass	488.09
IUPAC Name	2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
SMILES	O=C(CSc1ccc2c(c1)OCCCO2)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O
InChI	InChI=1S/C23H21FN2O5S2/c24-17-5-2-1-4-15(17)12-20-22(28)26(23(29)33-20)9-8-25-21(27)14-32-16-6-7-18-19(13-16)31-11-3-10-30-18/h1-2,4-7,12-13H,3,8-11,14H2,(H,25,27)/b20-12-
InChIKey	YFMSSXAUOGFDJT-NDENLUEZSA-N
XLogP	3.93
TPSA	84.94 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.56
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?

The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide (CID 24530445) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide.

What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?

The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide is O=C(CSc1ccc2c(c1)OCCCO2)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O.

What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?

The InChIKey is YFMSSXAUOGFDJT-NDENLUEZSA-N. The full InChI is InChI=1S/C23H21FN2O5S2/c24-17-5-2-1-4-15(17)12-20-22(28)26(23(29)33-20)9-8-25-21(27)14-32-16-6-7-18-19(13-16)31-11-3-10-30-18/h1-2,4-7,12-13H,3,8-11,14H2,(H,25,27)/b20-12-.

What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide has a molecular weight of 488.56 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide is sourced from PubChem (CID 24530445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).