2-benzyl-4-[(2-chlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one

C19H17ClN4O3S — CID 24854620

IUPAC2-benzyl-4-[(2-chlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one
SMILESCn1ncc2c1S(=O)(=O)N(Cc1ccccc1)C(=O)N2Cc1ccccc1Cl
InChIInChI=1S/C19H17ClN4O3S/c1-22-18-17(11-21-22)23(13-15-9-5-6-10-16(15)20)19(25)24(28(18,26)27)12-14-7-3-2-4-8-14/h2-11H,12-13H2,1H3
InChIKeyFZENYZPNIOAKRW-UHFFFAOYSA-N
MW416.89 g/mol
LogP3.40
Rot. Bonds4

About 2-benzyl-4-[(2-chlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one

2-benzyl-4-[(2-chlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one (PubChem CID 24854620) has the molecular formula C19H17ClN4O3S and a molecular weight of 416.89 g/mol. Its IUPAC name is 2-benzyl-4-[(2-chlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one.

Molecular Properties

Compound Name2-benzyl-4-[(2-chlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one
PubChem CID24854620
Molecular FormulaC19H17ClN4O3S
Molecular Weight416.89 g/mol
Exact Mass416.07
IUPAC Name2-benzyl-4-[(2-chlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one
SMILESCn1ncc2c1S(=O)(=O)N(Cc1ccccc1)C(=O)N2Cc1ccccc1Cl
InChIInChI=1S/C19H17ClN4O3S/c1-22-18-17(11-21-22)23(13-15-9-5-6-10-16(15)20)19(25)24(28(18,26)27)12-14-7-3-2-4-8-14/h2-11H,12-13H2,1H3
InChIKeyFZENYZPNIOAKRW-UHFFFAOYSA-N
XLogP3.40
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[(2-chlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one?
The IUPAC name of 2-benzyl-4-[(2-chlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one (CID 24854620) is 2-benzyl-4-[(2-chlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one.
What is the SMILES notation for 2-benzyl-4-[(2-chlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one?
The canonical SMILES for 2-benzyl-4-[(2-chlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one is Cn1ncc2c1S(=O)(=O)N(Cc1ccccc1)C(=O)N2Cc1ccccc1Cl.
What is the InChIKey of 2-benzyl-4-[(2-chlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one?
The InChIKey is FZENYZPNIOAKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3S/c1-22-18-17(11-21-22)23(13-15-9-5-6-10-16(15)20)19(25)24(28(18,26)27)12-14-7-3-2-4-8-14/h2-11H,12-13H2,1H3.
What are the key properties of 2-benzyl-4-[(2-chlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one?
2-benzyl-4-[(2-chlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one has a molecular weight of 416.89 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[(2-chlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one is sourced from PubChem (CID 24854620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).