[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate

C18H14F2N2O3S3 — CID 16601030

IUPAC[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
SMILESO=C(COC(=O)CSc1nc2ccccc2s1)Nc1ccccc1SC(F)F
InChIInChI=1S/C18H14F2N2O3S3/c19-17(20)27-13-7-3-1-5-11(13)21-15(23)9-25-16(24)10-26-18-22-12-6-2-4-8-14(12)28-18/h1-8,17H,9-10H2,(H,21,23)
InChIKeyNEKIGVSJMWGRFQ-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.89
Rot. Bonds8

About [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate

[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate (PubChem CID 16601030) has the molecular formula C18H14F2N2O3S3 and a molecular weight of 440.52 g/mol. Its IUPAC name is [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
PubChem CID16601030
Molecular FormulaC18H14F2N2O3S3
Molecular Weight440.52 g/mol
Exact Mass440.01
IUPAC Name[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
SMILESO=C(COC(=O)CSc1nc2ccccc2s1)Nc1ccccc1SC(F)F
InChIInChI=1S/C18H14F2N2O3S3/c19-17(20)27-13-7-3-1-5-11(13)21-15(23)9-25-16(24)10-26-18-22-12-6-2-4-8-14(12)28-18/h1-8,17H,9-10H2,(H,21,23)
InChIKeyNEKIGVSJMWGRFQ-UHFFFAOYSA-N
XLogP4.89
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7899031
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 46791311
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7898857
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
CID 8518656
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(difluoromethoxy)-5-fluorophenyl]acetamide
CID 75380324
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 55381600
[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 1159318
N-[(2S)-1-aminopropan-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride
CID 120506197
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7898874
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 16591431
[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 46805898
dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 4149721

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The IUPAC name of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate (CID 16601030) is [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate.
What is the SMILES notation for [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The canonical SMILES for [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate is O=C(COC(=O)CSc1nc2ccccc2s1)Nc1ccccc1SC(F)F.
What is the InChIKey of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The InChIKey is NEKIGVSJMWGRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O3S3/c19-17(20)27-13-7-3-1-5-11(13)21-15(23)9-25-16(24)10-26-18-22-12-6-2-4-8-14(12)28-18/h1-8,17H,9-10H2,(H,21,23).
What are the key properties of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate has a molecular weight of 440.52 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 16601030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).