4-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methyl]-1,1-dioxopyrrolo[1,2-b][1,2,4,6]thiatriazin-3-one

C19H15Cl2N3O3S — CID 122187773

IUPAC4-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methyl]-1,1-dioxopyrrolo[1,2-b][1,2,4,6]thiatriazin-3-one
SMILESO=C1N(Cc2ccccc2Cl)c2cccn2S(=O)(=O)N1Cc1cccc(Cl)c1
InChIInChI=1S/C19H15Cl2N3O3S/c20-16-7-3-5-14(11-16)12-24-19(25)22(13-15-6-1-2-8-17(15)21)18-9-4-10-23(18)28(24,26)27/h1-11H,12-13H2
InChIKeyQOIRDLGMMVNBON-UHFFFAOYSA-N
MW436.32 g/mol
LogP4.53
Rot. Bonds4

About 4-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methyl]-1,1-dioxopyrrolo[1,2-b][1,2,4,6]thiatriazin-3-one

4-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methyl]-1,1-dioxopyrrolo[1,2-b][1,2,4,6]thiatriazin-3-one (PubChem CID 122187773) has the molecular formula C19H15Cl2N3O3S and a molecular weight of 436.32 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methyl]-1,1-dioxopyrrolo[1,2-b][1,2,4,6]thiatriazin-3-one.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methyl]-1,1-dioxopyrrolo[1,2-b][1,2,4,6]thiatriazin-3-one
PubChem CID122187773
Molecular FormulaC19H15Cl2N3O3S
Molecular Weight436.32 g/mol
Exact Mass435.02
IUPAC Name4-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methyl]-1,1-dioxopyrrolo[1,2-b][1,2,4,6]thiatriazin-3-one
SMILESO=C1N(Cc2ccccc2Cl)c2cccn2S(=O)(=O)N1Cc1cccc(Cl)c1
InChIInChI=1S/C19H15Cl2N3O3S/c20-16-7-3-5-14(11-16)12-24-19(25)22(13-15-6-1-2-8-17(15)21)18-9-4-10-23(18)28(24,26)27/h1-11H,12-13H2
InChIKeyQOIRDLGMMVNBON-UHFFFAOYSA-N
XLogP4.53
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-bromophenyl)methyl]-2-[(3-bromophenyl)methyl]-1,1-dioxopyrrolo[1,2-b][1,2,4,6]thiatriazin-3-one
CID 122187778
1-[(3-chlorophenyl)methyl]-2,2-dioxo-2λ6,1,3-benzothiadiazin-4-one
CID 10782129
N-[(2-chlorophenyl)methyl]-2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 20953900
2-benzyl-4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one
CID 24854684
4-[(2-chlorophenyl)methyl]-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 22589286
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1-(3-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]urea
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(2S)-2-amino-3-(2-chlorophenyl)propanoic acid;(2S)-2-amino-3-(3-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid
CID 160968473
(3E)-3-[[(2-chlorophenyl)methylamino]methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46506702
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CID 82129732
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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methyl]-1,1-dioxopyrrolo[1,2-b][1,2,4,6]thiatriazin-3-one?
The IUPAC name of 4-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methyl]-1,1-dioxopyrrolo[1,2-b][1,2,4,6]thiatriazin-3-one (CID 122187773) is 4-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methyl]-1,1-dioxopyrrolo[1,2-b][1,2,4,6]thiatriazin-3-one.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methyl]-1,1-dioxopyrrolo[1,2-b][1,2,4,6]thiatriazin-3-one?
The canonical SMILES for 4-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methyl]-1,1-dioxopyrrolo[1,2-b][1,2,4,6]thiatriazin-3-one is O=C1N(Cc2ccccc2Cl)c2cccn2S(=O)(=O)N1Cc1cccc(Cl)c1.
What is the InChIKey of 4-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methyl]-1,1-dioxopyrrolo[1,2-b][1,2,4,6]thiatriazin-3-one?
The InChIKey is QOIRDLGMMVNBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N3O3S/c20-16-7-3-5-14(11-16)12-24-19(25)22(13-15-6-1-2-8-17(15)21)18-9-4-10-23(18)28(24,26)27/h1-11H,12-13H2.
What are the key properties of 4-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methyl]-1,1-dioxopyrrolo[1,2-b][1,2,4,6]thiatriazin-3-one?
4-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methyl]-1,1-dioxopyrrolo[1,2-b][1,2,4,6]thiatriazin-3-one has a molecular weight of 436.32 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methyl]-1,1-dioxopyrrolo[1,2-b][1,2,4,6]thiatriazin-3-one is sourced from PubChem (CID 122187773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).