4-(2H-1,4-benzothiazin-3-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one

C18H15N3OS — CID 53305467

IUPAC4-(2H-1,4-benzothiazin-3-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C1=Nc2ccccc2SC1
InChIInChI=1S/C18H15N3OS/c1-12-17(15-11-23-16-10-6-5-9-14(16)19-15)18(22)21(20-12)13-7-3-2-4-8-13/h2-10,20H,11H2,1H3
InChIKeyRMGDSWISVPGOAG-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.70
Rot. Bonds2

About 4-(2H-1,4-benzothiazin-3-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one

4-(2H-1,4-benzothiazin-3-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 53305467) has the molecular formula C18H15N3OS and a molecular weight of 321.40 g/mol. Its IUPAC name is 4-(2H-1,4-benzothiazin-3-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2H-1,4-benzothiazin-3-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID53305467
Molecular FormulaC18H15N3OS
Molecular Weight321.40 g/mol
Exact Mass321.09
IUPAC Name4-(2H-1,4-benzothiazin-3-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C1=Nc2ccccc2SC1
InChIInChI=1S/C18H15N3OS/c1-12-17(15-11-23-16-10-6-5-9-14(16)19-15)18(22)21(20-12)13-7-3-2-4-8-13/h2-10,20H,11H2,1H3
InChIKeyRMGDSWISVPGOAG-UHFFFAOYSA-N
XLogP3.70
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2H-1,4-benzothiazin-3-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-(2H-1,4-benzothiazin-3-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 53305467) is 4-(2H-1,4-benzothiazin-3-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(2H-1,4-benzothiazin-3-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(2H-1,4-benzothiazin-3-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1C1=Nc2ccccc2SC1.
What is the InChIKey of 4-(2H-1,4-benzothiazin-3-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is RMGDSWISVPGOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS/c1-12-17(15-11-23-16-10-6-5-9-14(16)19-15)18(22)21(20-12)13-7-3-2-4-8-13/h2-10,20H,11H2,1H3.
What are the key properties of 4-(2H-1,4-benzothiazin-3-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-(2H-1,4-benzothiazin-3-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 321.40 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-1,4-benzothiazin-3-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 53305467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).