5-(2-chlorophenoxy)-N-(1H-indol-7-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine

C22H17ClN4OS — CID 176973712

IUPAC5-(2-chlorophenoxy)-N-(1H-indol-7-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine
SMILESClc1ccccc1Oc1cccc2c1N/C(=N/Cc1cccc3cc[nH]c13)NS2
InChIInChI=1S/C22H17ClN4OS/c23-16-7-1-2-8-17(16)28-18-9-4-10-19-21(18)26-22(27-29-19)25-13-15-6-3-5-14-11-12-24-20(14)15/h1-12,24H,13H2,(H2,25,26,27)
InChIKeyVOZPPTRTBGHUJI-UHFFFAOYSA-N
MW420.93 g/mol
LogP6.19
Rot. Bonds4

About 5-(2-chlorophenoxy)-N-(1H-indol-7-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine

5-(2-chlorophenoxy)-N-(1H-indol-7-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine (PubChem CID 176973712) has the molecular formula C22H17ClN4OS and a molecular weight of 420.93 g/mol. Its IUPAC name is 5-(2-chlorophenoxy)-N-(1H-indol-7-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name5-(2-chlorophenoxy)-N-(1H-indol-7-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine
PubChem CID176973712
Molecular FormulaC22H17ClN4OS
Molecular Weight420.93 g/mol
Exact Mass420.08
IUPAC Name5-(2-chlorophenoxy)-N-(1H-indol-7-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine
SMILESClc1ccccc1Oc1cccc2c1N/C(=N/Cc1cccc3cc[nH]c13)NS2
InChIInChI=1S/C22H17ClN4OS/c23-16-7-1-2-8-17(16)28-18-9-4-10-19-21(18)26-22(27-29-19)25-13-15-6-3-5-14-11-12-24-20(14)15/h1-12,24H,13H2,(H2,25,26,27)
InChIKeyVOZPPTRTBGHUJI-UHFFFAOYSA-N
XLogP6.19
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.93
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(2-chlorophenoxy)-N-(1H-indol-7-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenoxy)-N-(1H-indol-7-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine?
The IUPAC name of 5-(2-chlorophenoxy)-N-(1H-indol-7-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine (CID 176973712) is 5-(2-chlorophenoxy)-N-(1H-indol-7-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 5-(2-chlorophenoxy)-N-(1H-indol-7-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 5-(2-chlorophenoxy)-N-(1H-indol-7-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine is Clc1ccccc1Oc1cccc2c1N/C(=N/Cc1cccc3cc[nH]c13)NS2.
What is the InChIKey of 5-(2-chlorophenoxy)-N-(1H-indol-7-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine?
The InChIKey is VOZPPTRTBGHUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4OS/c23-16-7-1-2-8-17(16)28-18-9-4-10-19-21(18)26-22(27-29-19)25-13-15-6-3-5-14-11-12-24-20(14)15/h1-12,24H,13H2,(H2,25,26,27).
What are the key properties of 5-(2-chlorophenoxy)-N-(1H-indol-7-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine?
5-(2-chlorophenoxy)-N-(1H-indol-7-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine has a molecular weight of 420.93 g/mol, XLogP of 6.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenoxy)-N-(1H-indol-7-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 176973712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).