1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H18N4O2S2 — CID 31145713

IUPAC1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N1CCSc2ccccc21
InChIInChI=1S/C22H18N4O2S2/c27-20(25-12-14-29-19-11-5-4-9-17(19)25)15-30-22-24-23-21(18-10-6-13-28-18)26(22)16-7-2-1-3-8-16/h1-11,13H,12,14-15H2
InChIKeyKPEOUHQKPYABMV-UHFFFAOYSA-N
MW434.55 g/mol
LogP4.76
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 31145713) has the molecular formula C22H18N4O2S2 and a molecular weight of 434.55 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID31145713
Molecular FormulaC22H18N4O2S2
Molecular Weight434.55 g/mol
Exact Mass434.09
IUPAC Name1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N1CCSc2ccccc21
InChIInChI=1S/C22H18N4O2S2/c27-20(25-12-14-29-19-11-5-4-9-17(19)25)15-30-22-24-23-21(18-10-6-13-28-18)26(22)16-7-2-1-3-8-16/h1-11,13H,12,14-15H2
InChIKeyKPEOUHQKPYABMV-UHFFFAOYSA-N
XLogP4.76
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 84602290
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 2815356
1-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 2633303
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 726831
1-(2,3-dihydroindol-1-yl)-2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23744227
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 31995646
2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 23971314
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39600510
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate;piperidin-1-ium
CID 159677899
1-[3-(4-chlorophenyl)azetidin-1-yl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 166392335
N-benzhydryl-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1040318
4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 27350511

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 31145713) is 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-(furan-2-yl)-4-phenyl-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-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N1CCSc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is KPEOUHQKPYABMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S2/c27-20(25-12-14-29-19-11-5-4-9-17(19)25)15-30-22-24-23-21(18-10-6-13-28-18)26(22)16-7-2-1-3-8-16/h1-11,13H,12,14-15H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 434.55 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 31145713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).