6,8-dichloro-2-[(2-chlorophenyl)methyl]-3,4-dihydro-1,2,4-benzothiadiazine

C14H11Cl3N2S — CID 54029505

IUPAC6,8-dichloro-2-[(2-chlorophenyl)methyl]-3,4-dihydro-1,2,4-benzothiadiazine
SMILESClc1cc(Cl)c2c(c1)NCN(Cc1ccccc1Cl)S2
InChIInChI=1S/C14H11Cl3N2S/c15-10-5-12(17)14-13(6-10)18-8-19(20-14)7-9-3-1-2-4-11(9)16/h1-6,18H,7-8H2
InChIKeyLEOHJWIYQVAIEF-UHFFFAOYSA-N
MW345.68 g/mol
LogP5.54
Rot. Bonds2

About 6,8-dichloro-2-[(2-chlorophenyl)methyl]-3,4-dihydro-1,2,4-benzothiadiazine

6,8-dichloro-2-[(2-chlorophenyl)methyl]-3,4-dihydro-1,2,4-benzothiadiazine (PubChem CID 54029505) has the molecular formula C14H11Cl3N2S and a molecular weight of 345.68 g/mol. Its IUPAC name is 6,8-dichloro-2-[(2-chlorophenyl)methyl]-3,4-dihydro-1,2,4-benzothiadiazine.

Molecular Properties

Compound Name6,8-dichloro-2-[(2-chlorophenyl)methyl]-3,4-dihydro-1,2,4-benzothiadiazine
PubChem CID54029505
Molecular FormulaC14H11Cl3N2S
Molecular Weight345.68 g/mol
Exact Mass343.97
IUPAC Name6,8-dichloro-2-[(2-chlorophenyl)methyl]-3,4-dihydro-1,2,4-benzothiadiazine
SMILESClc1cc(Cl)c2c(c1)NCN(Cc1ccccc1Cl)S2
InChIInChI=1S/C14H11Cl3N2S/c15-10-5-12(17)14-13(6-10)18-8-19(20-14)7-9-3-1-2-4-11(9)16/h1-6,18H,7-8H2
InChIKeyLEOHJWIYQVAIEF-UHFFFAOYSA-N
XLogP5.54
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.68
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-[(2-chlorophenyl)methyl]-4-sulfanylpiperazine
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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-2-[(2-chlorophenyl)methyl]-3,4-dihydro-1,2,4-benzothiadiazine?
The IUPAC name of 6,8-dichloro-2-[(2-chlorophenyl)methyl]-3,4-dihydro-1,2,4-benzothiadiazine (CID 54029505) is 6,8-dichloro-2-[(2-chlorophenyl)methyl]-3,4-dihydro-1,2,4-benzothiadiazine.
What is the SMILES notation for 6,8-dichloro-2-[(2-chlorophenyl)methyl]-3,4-dihydro-1,2,4-benzothiadiazine?
The canonical SMILES for 6,8-dichloro-2-[(2-chlorophenyl)methyl]-3,4-dihydro-1,2,4-benzothiadiazine is Clc1cc(Cl)c2c(c1)NCN(Cc1ccccc1Cl)S2.
What is the InChIKey of 6,8-dichloro-2-[(2-chlorophenyl)methyl]-3,4-dihydro-1,2,4-benzothiadiazine?
The InChIKey is LEOHJWIYQVAIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N2S/c15-10-5-12(17)14-13(6-10)18-8-19(20-14)7-9-3-1-2-4-11(9)16/h1-6,18H,7-8H2.
What are the key properties of 6,8-dichloro-2-[(2-chlorophenyl)methyl]-3,4-dihydro-1,2,4-benzothiadiazine?
6,8-dichloro-2-[(2-chlorophenyl)methyl]-3,4-dihydro-1,2,4-benzothiadiazine has a molecular weight of 345.68 g/mol, XLogP of 5.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-2-[(2-chlorophenyl)methyl]-3,4-dihydro-1,2,4-benzothiadiazine is sourced from PubChem (CID 54029505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).