1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

C20H17FN4OS2 — CID 16620210

IUPAC1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1)N1CCSc2ccccc21
InChIInChI=1S/C20H17FN4OS2/c21-15-8-5-14(6-9-15)7-10-18-22-20(24-23-18)28-13-19(26)25-11-12-27-17-4-2-1-3-16(17)25/h1-10H,11-13H2,(H,22,23,24)/b10-7+
InChIKeyFTPORDJMFYOGMT-JXMROGBWSA-N
MW412.52 g/mol
LogP4.35
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 16620210) has the molecular formula C20H17FN4OS2 and a molecular weight of 412.52 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID16620210
Molecular FormulaC20H17FN4OS2
Molecular Weight412.52 g/mol
Exact Mass412.08
IUPAC Name1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1)N1CCSc2ccccc21
InChIInChI=1S/C20H17FN4OS2/c21-15-8-5-14(6-9-15)7-10-18-22-20(24-23-18)28-13-19(26)25-11-12-27-17-4-2-1-3-16(17)25/h1-10H,11-13H2,(H,22,23,24)/b10-7+
InChIKeyFTPORDJMFYOGMT-JXMROGBWSA-N
XLogP4.35
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 16620210) is 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1)N1CCSc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is FTPORDJMFYOGMT-JXMROGBWSA-N. The full InChI is InChI=1S/C20H17FN4OS2/c21-15-8-5-14(6-9-15)7-10-18-22-20(24-23-18)28-13-19(26)25-11-12-27-17-4-2-1-3-16(17)25/h1-10H,11-13H2,(H,22,23,24)/b10-7+.
What are the key properties of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 412.52 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 16620210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).