[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

C17H12F2N2O3S2 — CID 7190429

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncsc2c1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C17H12F2N2O3S2/c18-17(19)26-12-4-2-11(3-5-12)21-15(22)8-24-16(23)10-1-6-13-14(7-10)25-9-20-13/h1-7,9,17H,8H2,(H,21,22)
InChIKeyYFCGKVGWUMMFGY-UHFFFAOYSA-N
MW394.42 g/mol
LogP4.41
Rot. Bonds6

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 7190429) has the molecular formula C17H12F2N2O3S2 and a molecular weight of 394.42 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID7190429
Molecular FormulaC17H12F2N2O3S2
Molecular Weight394.42 g/mol
Exact Mass394.03
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESO=C(COC(=O)c1ccc2ncsc2c1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C17H12F2N2O3S2/c18-17(19)26-12-4-2-11(3-5-12)21-15(22)8-24-16(23)10-1-6-13-14(7-10)25-9-20-13/h1-7,9,17H,8H2,(H,21,22)
InChIKeyYFCGKVGWUMMFGY-UHFFFAOYSA-N
XLogP4.41
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1,3-benzothiazole-6-carboxylate
CID 7190294
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597041
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55998781
(2-acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate
CID 2561880
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-benzothiazole-6-carboxylate
CID 2597185
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596743
[2-(2,5-dimethylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597123
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 18074324
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 4797418
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837711
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 4779917
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2354785

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (CID 7190429) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is O=C(COC(=O)c1ccc2ncsc2c1)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is YFCGKVGWUMMFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O3S2/c18-17(19)26-12-4-2-11(3-5-12)21-15(22)8-24-16(23)10-1-6-13-14(7-10)25-9-20-13/h1-7,9,17H,8H2,(H,21,22).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 394.42 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 7190429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).