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

C25H23N5OS2 — CID 31995646

IUPAC1-(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
SMILESCc1ccc(-n2c(SCC(=O)N3CCSc4ccccc43)nnc2-c2ccncc2)cc1C
InChIInChI=1S/C25H23N5OS2/c1-17-7-8-20(15-18(17)2)30-24(19-9-11-26-12-10-19)27-28-25(30)33-16-23(31)29-13-14-32-22-6-4-3-5-21(22)29/h3-12,15H,13-14,16H2,1-2H3
InChIKeyGEMSOISLWSQZCW-UHFFFAOYSA-N
MW473.63 g/mol
LogP5.18
Rot. Bonds5

About 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

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 (PubChem CID 31995646) has the molecular formula C25H23N5OS2 and a molecular weight of 473.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID31995646
Molecular FormulaC25H23N5OS2
Molecular Weight473.63 g/mol
Exact Mass473.13
IUPAC Name1-(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
SMILESCc1ccc(-n2c(SCC(=O)N3CCSc4ccccc43)nnc2-c2ccncc2)cc1C
InChIInChI=1S/C25H23N5OS2/c1-17-7-8-20(15-18(17)2)30-24(19-9-11-26-12-10-19)27-28-25(30)33-16-23(31)29-13-14-32-22-6-4-3-5-21(22)29/h3-12,15H,13-14,16H2,1-2H3
InChIKeyGEMSOISLWSQZCW-UHFFFAOYSA-N
XLogP5.18
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.63
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41119724
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CID 31802540
1-(4-chlorophenyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1296390
4-[4-(3,4-dimethylphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]pyridine
CID 27043498
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 41167325
1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 25341333
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1316204
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
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23971296
N-(4-chloro-2-methylphenyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 29462774
2-[(3-amino-4-pyridinyl)sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 43299599

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-n2c(SCC(=O)N3CCSc4ccccc43)nnc2-c2ccncc2)cc1C.
What is the InChIKey of 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?
The InChIKey is GEMSOISLWSQZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5OS2/c1-17-7-8-20(15-18(17)2)30-24(19-9-11-26-12-10-19)27-28-25(30)33-16-23(31)29-13-14-32-22-6-4-3-5-21(22)29/h3-12,15H,13-14,16H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 473.63 g/mol, XLogP of 5.18, 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-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 31995646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).