2,3-dihydro-1,4-benzothiazin-4-yl-(5-methyl-1-phenylpyrazol-4-yl)methanone

C19H17N3OS — CID 78828966

IUPAC2,3-dihydro-1,4-benzothiazin-4-yl-(5-methyl-1-phenylpyrazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCSc3ccccc32)cnn1-c1ccccc1
InChIInChI=1S/C19H17N3OS/c1-14-16(13-20-22(14)15-7-3-2-4-8-15)19(23)21-11-12-24-18-10-6-5-9-17(18)21/h2-10,13H,11-12H2,1H3
InChIKeyDAADBDUCOHXVBG-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.93
Rot. Bonds2

About 2,3-dihydro-1,4-benzothiazin-4-yl-(5-methyl-1-phenylpyrazol-4-yl)methanone

2,3-dihydro-1,4-benzothiazin-4-yl-(5-methyl-1-phenylpyrazol-4-yl)methanone (PubChem CID 78828966) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzothiazin-4-yl-(5-methyl-1-phenylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzothiazin-4-yl-(5-methyl-1-phenylpyrazol-4-yl)methanone
PubChem CID78828966
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC Name2,3-dihydro-1,4-benzothiazin-4-yl-(5-methyl-1-phenylpyrazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCSc3ccccc32)cnn1-c1ccccc1
InChIInChI=1S/C19H17N3OS/c1-14-16(13-20-22(14)15-7-3-2-4-8-15)19(23)21-11-12-24-18-10-6-5-9-17(18)21/h2-10,13H,11-12H2,1H3
InChIKeyDAADBDUCOHXVBG-UHFFFAOYSA-N
XLogP3.93
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-methyl-1-phenylpyrazol-4-yl)-(1,3-thiazolidin-3-yl)methanone
CID 122332028
1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 90602015
2,3-dihydro-1,4-benzothiazin-4-yl-(2-fluoro-5-methylphenyl)methanone
CID 62509753
[(3R)-3-aminopyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 119412099
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyethanone
CID 86932152
(5-bromo-2-chloro-3-pyridinyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 62001205
(2-methyl-2,3-dihydroindol-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 46538773
(5-methyl-1-phenylpyrazol-4-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99903755
(5-methyl-1-phenylpyrazol-4-yl)-phenylmethanone
CID 10706606
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 120816830
(4-tert-butylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 51065210
[4-(4-fluorophenyl)piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 90602016

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzothiazin-4-yl-(5-methyl-1-phenylpyrazol-4-yl)methanone?
The IUPAC name of 2,3-dihydro-1,4-benzothiazin-4-yl-(5-methyl-1-phenylpyrazol-4-yl)methanone (CID 78828966) is 2,3-dihydro-1,4-benzothiazin-4-yl-(5-methyl-1-phenylpyrazol-4-yl)methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzothiazin-4-yl-(5-methyl-1-phenylpyrazol-4-yl)methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzothiazin-4-yl-(5-methyl-1-phenylpyrazol-4-yl)methanone is Cc1c(C(=O)N2CCSc3ccccc32)cnn1-c1ccccc1.
What is the InChIKey of 2,3-dihydro-1,4-benzothiazin-4-yl-(5-methyl-1-phenylpyrazol-4-yl)methanone?
The InChIKey is DAADBDUCOHXVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS/c1-14-16(13-20-22(14)15-7-3-2-4-8-15)19(23)21-11-12-24-18-10-6-5-9-17(18)21/h2-10,13H,11-12H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzothiazin-4-yl-(5-methyl-1-phenylpyrazol-4-yl)methanone?
2,3-dihydro-1,4-benzothiazin-4-yl-(5-methyl-1-phenylpyrazol-4-yl)methanone has a molecular weight of 335.43 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzothiazin-4-yl-(5-methyl-1-phenylpyrazol-4-yl)methanone is sourced from PubChem (CID 78828966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).