7-chloro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-1,2,4-benzothiadiazine

C15H10ClF3N2S2 — CID 57256747

IUPAC7-chloro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-1,2,4-benzothiadiazine
SMILESFC(F)(F)c1cccc(CSC2=Nc3ccc(Cl)cc3SN2)c1
InChIInChI=1S/C15H10ClF3N2S2/c16-11-4-5-12-13(7-11)23-21-14(20-12)22-8-9-2-1-3-10(6-9)15(17,18)19/h1-7H,8H2,(H,20,21)
InChIKeyUPTFPMZBMSWCCS-UHFFFAOYSA-N
MW374.84 g/mol
LogP5.89
Rot. Bonds2

About 7-chloro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-1,2,4-benzothiadiazine

7-chloro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-1,2,4-benzothiadiazine (PubChem CID 57256747) has the molecular formula C15H10ClF3N2S2 and a molecular weight of 374.84 g/mol. Its IUPAC name is 7-chloro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-1,2,4-benzothiadiazine.

Molecular Properties

Compound Name7-chloro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-1,2,4-benzothiadiazine
PubChem CID57256747
Molecular FormulaC15H10ClF3N2S2
Molecular Weight374.84 g/mol
Exact Mass373.99
IUPAC Name7-chloro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-1,2,4-benzothiadiazine
SMILESFC(F)(F)c1cccc(CSC2=Nc3ccc(Cl)cc3SN2)c1
InChIInChI=1S/C15H10ClF3N2S2/c16-11-4-5-12-13(7-11)23-21-14(20-12)22-8-9-2-1-3-10(6-9)15(17,18)19/h1-7H,8H2,(H,20,21)
InChIKeyUPTFPMZBMSWCCS-UHFFFAOYSA-N
XLogP5.89
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.84
LogP ≤ 55.89
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

2-(3-chlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 60520620
5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 2777478
3-methyl-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 134097269
1-(3-chlorophenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637443
5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
CID 1490765
3-(3-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 4165219
4-chloro-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957610
4,4,7,7-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6-dihydro-1H-1,3-diazepine;hydrate;hydrochloride
CID 2797331
(1S)-1-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]ethanol
CID 121456490
3-[(2,5-dichlorophenoxy)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 17304867
3-[(4-chlorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-b]pyridine
CID 20908753
2-[(3-chlorophenyl)methyl]-6-(trifluoromethyl)-1H-benzimidazole
CID 81455928

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-1,2,4-benzothiadiazine?
The IUPAC name of 7-chloro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-1,2,4-benzothiadiazine (CID 57256747) is 7-chloro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-1,2,4-benzothiadiazine.
What is the SMILES notation for 7-chloro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-1,2,4-benzothiadiazine?
The canonical SMILES for 7-chloro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-1,2,4-benzothiadiazine is FC(F)(F)c1cccc(CSC2=Nc3ccc(Cl)cc3SN2)c1.
What is the InChIKey of 7-chloro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-1,2,4-benzothiadiazine?
The InChIKey is UPTFPMZBMSWCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2S2/c16-11-4-5-12-13(7-11)23-21-14(20-12)22-8-9-2-1-3-10(6-9)15(17,18)19/h1-7H,8H2,(H,20,21).
What are the key properties of 7-chloro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-1,2,4-benzothiadiazine?
7-chloro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-1,2,4-benzothiadiazine has a molecular weight of 374.84 g/mol, XLogP of 5.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-1,2,4-benzothiadiazine is sourced from PubChem (CID 57256747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).