5-[[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C20H20N2O3S2 — CID 22118748

IUPAC5-[[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(OCCN3CCSc4ccccc43)cc2)S1
InChIInChI=1S/C20H20N2O3S2/c23-19-18(27-20(24)21-19)13-14-5-7-15(8-6-14)25-11-9-22-10-12-26-17-4-2-1-3-16(17)22/h1-8,18H,9-13H2,(H,21,23,24)
InChIKeyVBNOMFSXWAFBSE-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.57
Rot. Bonds6

About 5-[[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 22118748) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 5-[[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID22118748
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Name5-[[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(OCCN3CCSc4ccccc43)cc2)S1
InChIInChI=1S/C20H20N2O3S2/c23-19-18(27-20(24)21-19)13-14-5-7-15(8-6-14)25-11-9-22-10-12-26-17-4-2-1-3-16(17)22/h1-8,18H,9-13H2,(H,21,23,24)
InChIKeyVBNOMFSXWAFBSE-UHFFFAOYSA-N
XLogP3.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 22118748) is 5-[[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(OCCN3CCSc4ccccc43)cc2)S1.
What is the InChIKey of 5-[[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is VBNOMFSXWAFBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c23-19-18(27-20(24)21-19)13-14-5-7-15(8-6-14)25-11-9-22-10-12-26-17-4-2-1-3-16(17)22/h1-8,18H,9-13H2,(H,21,23,24).
What are the key properties of 5-[[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 400.53 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 22118748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).