4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(6-methoxy-3-pyridinyl)-1,2,4-benzothiadiazin-3-one

C21H17ClFN3O2S — CID 90022744

IUPAC4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(6-methoxy-3-pyridinyl)-1,2,4-benzothiadiazin-3-one
SMILESCOc1ccc(N2Sc3ccccc3N(Cc3c(F)cc(C)cc3Cl)C2=O)cn1
InChIInChI=1S/C21H17ClFN3O2S/c1-13-9-16(22)15(17(23)10-13)12-25-18-5-3-4-6-19(18)29-26(21(25)27)14-7-8-20(28-2)24-11-14/h3-11H,12H2,1-2H3
InChIKeyWUDFXUIVXTYYJH-UHFFFAOYSA-N
MW429.90 g/mol
LogP5.85
Rot. Bonds4

About 4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(6-methoxy-3-pyridinyl)-1,2,4-benzothiadiazin-3-one

4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(6-methoxy-3-pyridinyl)-1,2,4-benzothiadiazin-3-one (PubChem CID 90022744) has the molecular formula C21H17ClFN3O2S and a molecular weight of 429.90 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(6-methoxy-3-pyridinyl)-1,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(6-methoxy-3-pyridinyl)-1,2,4-benzothiadiazin-3-one
PubChem CID90022744
Molecular FormulaC21H17ClFN3O2S
Molecular Weight429.90 g/mol
Exact Mass429.07
IUPAC Name4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(6-methoxy-3-pyridinyl)-1,2,4-benzothiadiazin-3-one
SMILESCOc1ccc(N2Sc3ccccc3N(Cc3c(F)cc(C)cc3Cl)C2=O)cn1
InChIInChI=1S/C21H17ClFN3O2S/c1-13-9-16(22)15(17(23)10-13)12-25-18-5-3-4-6-19(18)29-26(21(25)27)14-7-8-20(28-2)24-11-14/h3-11H,12H2,1-2H3
InChIKeyWUDFXUIVXTYYJH-UHFFFAOYSA-N
XLogP5.85
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.90
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(6-methoxy-3-pyridinyl)-1,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(6-methoxy-3-pyridinyl)-1,2,4-benzothiadiazin-3-one (CID 90022744) is 4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(6-methoxy-3-pyridinyl)-1,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(6-methoxy-3-pyridinyl)-1,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(6-methoxy-3-pyridinyl)-1,2,4-benzothiadiazin-3-one is COc1ccc(N2Sc3ccccc3N(Cc3c(F)cc(C)cc3Cl)C2=O)cn1.
What is the InChIKey of 4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(6-methoxy-3-pyridinyl)-1,2,4-benzothiadiazin-3-one?
The InChIKey is WUDFXUIVXTYYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O2S/c1-13-9-16(22)15(17(23)10-13)12-25-18-5-3-4-6-19(18)29-26(21(25)27)14-7-8-20(28-2)24-11-14/h3-11H,12H2,1-2H3.
What are the key properties of 4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(6-methoxy-3-pyridinyl)-1,2,4-benzothiadiazin-3-one?
4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(6-methoxy-3-pyridinyl)-1,2,4-benzothiadiazin-3-one has a molecular weight of 429.90 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(6-methoxy-3-pyridinyl)-1,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 90022744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).