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

C21H18Cl2N2OS — CID 54448389

IUPAC6,8-dichloro-2-[(3-phenylmethoxyphenyl)methyl]-3,4-dihydro-1,2,4-benzothiadiazine
SMILESClc1cc(Cl)c2c(c1)NCN(Cc1cccc(OCc3ccccc3)c1)S2
InChIInChI=1S/C21H18Cl2N2OS/c22-17-10-19(23)21-20(11-17)24-14-25(27-21)12-16-7-4-8-18(9-16)26-13-15-5-2-1-3-6-15/h1-11,24H,12-14H2
InChIKeyWTENYGMZDNGKCK-UHFFFAOYSA-N
MW417.36 g/mol
LogP6.46
Rot. Bonds5

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

6,8-dichloro-2-[(3-phenylmethoxyphenyl)methyl]-3,4-dihydro-1,2,4-benzothiadiazine (PubChem CID 54448389) has the molecular formula C21H18Cl2N2OS and a molecular weight of 417.36 g/mol. Its IUPAC name is 6,8-dichloro-2-[(3-phenylmethoxyphenyl)methyl]-3,4-dihydro-1,2,4-benzothiadiazine.

Molecular Properties

Compound Name6,8-dichloro-2-[(3-phenylmethoxyphenyl)methyl]-3,4-dihydro-1,2,4-benzothiadiazine
PubChem CID54448389
Molecular FormulaC21H18Cl2N2OS
Molecular Weight417.36 g/mol
Exact Mass416.05
IUPAC Name6,8-dichloro-2-[(3-phenylmethoxyphenyl)methyl]-3,4-dihydro-1,2,4-benzothiadiazine
SMILESClc1cc(Cl)c2c(c1)NCN(Cc1cccc(OCc3ccccc3)c1)S2
InChIInChI=1S/C21H18Cl2N2OS/c22-17-10-19(23)21-20(11-17)24-14-25(27-21)12-16-7-4-8-18(9-16)26-13-15-5-2-1-3-6-15/h1-11,24H,12-14H2
InChIKeyWTENYGMZDNGKCK-UHFFFAOYSA-N
XLogP6.46
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.36
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,7-dichloro-3-methyl-3-(3-phenylmethoxyphenyl)-1H-quinoline-2,4-dione
CID 11575479
6,8-dichloro-2-(3-phenylmethoxyphenyl)-4H-isoquinoline-1,3-dione
CID 161088504
1-(chloromethyl)-3-phenylmethoxybenzene
CID 13173490
1,3-bis[[3,5-bis[(3,5-dichlorophenoxy)methyl]phenoxy]methyl]-5-phenylmethoxybenzene
CID 132525104
2-chloro-6-phenylmethoxynaphthalene
CID 125116795
6-phenylmethoxy-2,3-dihydro-1H-indole
CID 18932839
1-(4-fluorophenyl)-4-[(3-phenylmethoxyphenyl)methyl]piperazine
CID 2846220
4-[(3-phenylmethoxyphenyl)methyl]piperazine-1-carboxylic acid
CID 68724845
1-fluoro-4-[(3-phenylmethoxyphenoxy)methyl]benzene
CID 57107453
1-(methoxymethyl)-3-phenylmethoxybenzene
CID 59224255
N-methyl-1-[1-[(3-phenylmethoxyphenyl)methyl]azetidin-2-yl]methanamine
CID 129211083
1-[(3-phenylmethoxyphenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910073

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-2-[(3-phenylmethoxyphenyl)methyl]-3,4-dihydro-1,2,4-benzothiadiazine?
The IUPAC name of 6,8-dichloro-2-[(3-phenylmethoxyphenyl)methyl]-3,4-dihydro-1,2,4-benzothiadiazine (CID 54448389) is 6,8-dichloro-2-[(3-phenylmethoxyphenyl)methyl]-3,4-dihydro-1,2,4-benzothiadiazine.
What is the SMILES notation for 6,8-dichloro-2-[(3-phenylmethoxyphenyl)methyl]-3,4-dihydro-1,2,4-benzothiadiazine?
The canonical SMILES for 6,8-dichloro-2-[(3-phenylmethoxyphenyl)methyl]-3,4-dihydro-1,2,4-benzothiadiazine is Clc1cc(Cl)c2c(c1)NCN(Cc1cccc(OCc3ccccc3)c1)S2.
What is the InChIKey of 6,8-dichloro-2-[(3-phenylmethoxyphenyl)methyl]-3,4-dihydro-1,2,4-benzothiadiazine?
The InChIKey is WTENYGMZDNGKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2OS/c22-17-10-19(23)21-20(11-17)24-14-25(27-21)12-16-7-4-8-18(9-16)26-13-15-5-2-1-3-6-15/h1-11,24H,12-14H2.
What are the key properties of 6,8-dichloro-2-[(3-phenylmethoxyphenyl)methyl]-3,4-dihydro-1,2,4-benzothiadiazine?
6,8-dichloro-2-[(3-phenylmethoxyphenyl)methyl]-3,4-dihydro-1,2,4-benzothiadiazine has a molecular weight of 417.36 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-2-[(3-phenylmethoxyphenyl)methyl]-3,4-dihydro-1,2,4-benzothiadiazine is sourced from PubChem (CID 54448389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).