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

C24H22N4OS3 — CID 24579538

IUPAC1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nncn1CCc1cccs1)N1c2ccccc2SCC1c1ccccc1
InChIInChI=1S/C24H22N4OS3/c29-23(16-32-24-26-25-17-27(24)13-12-19-9-6-14-30-19)28-20-10-4-5-11-22(20)31-15-21(28)18-7-2-1-3-8-18/h1-11,14,17,21H,12-13,15-16H2
InChIKeyWQVWAJXAEKKMTA-UHFFFAOYSA-N
MW478.67 g/mol
LogP5.55
Rot. Bonds7

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

1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 24579538) has the molecular formula C24H22N4OS3 and a molecular weight of 478.67 g/mol. Its IUPAC name is 1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID24579538
Molecular FormulaC24H22N4OS3
Molecular Weight478.67 g/mol
Exact Mass478.10
IUPAC Name1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nncn1CCc1cccs1)N1c2ccccc2SCC1c1ccccc1
InChIInChI=1S/C24H22N4OS3/c29-23(16-32-24-26-25-17-27(24)13-12-19-9-6-14-30-19)28-20-10-4-5-11-22(20)31-15-21(28)18-7-2-1-3-8-18/h1-11,14,17,21H,12-13,15-16H2
InChIKeyWQVWAJXAEKKMTA-UHFFFAOYSA-N
XLogP5.55
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 26919090
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 41217173
2-[3-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid
CID 42885718
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 27715214
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 42886756
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 8023681
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 37283202
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 37283203
N-cyclooctyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 37282895
N-benzyl-N-(furan-2-ylmethyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 37283304
2-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]sulfanyl-1H-pyrimidin-6-one
CID 8785331
(2S)-2-phenyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42091861

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 24579538) is 1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nncn1CCc1cccs1)N1c2ccccc2SCC1c1ccccc1.
What is the InChIKey of 1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is WQVWAJXAEKKMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4OS3/c29-23(16-32-24-26-25-17-27(24)13-12-19-9-6-14-30-19)28-20-10-4-5-11-22(20)31-15-21(28)18-7-2-1-3-8-18/h1-11,14,17,21H,12-13,15-16H2.
What are the key properties of 1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 478.67 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 24579538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).