N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(trifluoromethyl)benzamide

C16H9F5N2OS2 — CID 2381318

IUPACN-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2ccc(SC(F)F)cc2s1)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H9F5N2OS2/c17-14(18)25-8-5-6-11-12(7-8)26-15(22-11)23-13(24)9-3-1-2-4-10(9)16(19,20)21/h1-7,14H,(H,22,23,24)
InChIKeyYRPLHXMGIRHPPB-UHFFFAOYSA-N
MW404.39 g/mol
LogP5.88
Rot. Bonds4

About N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(trifluoromethyl)benzamide

N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 2381318) has the molecular formula C16H9F5N2OS2 and a molecular weight of 404.39 g/mol. Its IUPAC name is N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(trifluoromethyl)benzamide
PubChem CID2381318
Molecular FormulaC16H9F5N2OS2
Molecular Weight404.39 g/mol
Exact Mass404.01
IUPAC NameN-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2ccc(SC(F)F)cc2s1)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H9F5N2OS2/c17-14(18)25-8-5-6-11-12(7-8)26-15(22-11)23-13(24)9-3-1-2-4-10(9)16(19,20)21/h1-7,14H,(H,22,23,24)
InChIKeyYRPLHXMGIRHPPB-UHFFFAOYSA-N
XLogP5.88
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.39
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(trifluoromethyl)benzamide
CID 134046175
4-bromo-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]benzamide
CID 2398712
2-(4-chlorophenyl)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide
CID 2378725
5-chloro-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide
CID 5038841
N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3,4-dimethoxybenzamide
CID 2308587
(3R)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41273273
N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-1-(2-fluorophenyl)cyclopentane-1-carboxamide
CID 2353835
1-N,2-N-bis(6-chloro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 4651435
N-(2-ethyl-1,3-benzothiazol-6-yl)-2-(trifluoromethyl)benzamide
CID 30152626
N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-(trifluoromethyl)benzamide
CID 46291162
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 7615080
2-(4-bromophenoxy)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]propanamide
CID 18837981

Frequently Asked Questions

What is the IUPAC name of N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(trifluoromethyl)benzamide (CID 2381318) is N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(trifluoromethyl)benzamide is O=C(Nc1nc2ccc(SC(F)F)cc2s1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is YRPLHXMGIRHPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F5N2OS2/c17-14(18)25-8-5-6-11-12(7-8)26-15(22-11)23-13(24)9-3-1-2-4-10(9)16(19,20)21/h1-7,14H,(H,22,23,24).
What are the key properties of N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(trifluoromethyl)benzamide?
N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 404.39 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 2381318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).