ethyl 2-[3-[[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate

C19H17F2N3O3S2 — CID 3772508

IUPACethyl 2-[3-[[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ncccc1C(=O)Nc1ccc2nc(SCC(F)F)sc2c1
InChIInChI=1S/C19H17F2N3O3S2/c1-2-27-17(25)9-14-12(4-3-7-22-14)18(26)23-11-5-6-13-15(8-11)29-19(24-13)28-10-16(20)21/h3-8,16H,2,9-10H2,1H3,(H,23,26)
InChIKeyXYXGHSWSIRRGDY-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.41
Rot. Bonds8

About ethyl 2-[3-[[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate

ethyl 2-[3-[[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate (PubChem CID 3772508) has the molecular formula C19H17F2N3O3S2 and a molecular weight of 437.49 g/mol. Its IUPAC name is ethyl 2-[3-[[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate
PubChem CID3772508
Molecular FormulaC19H17F2N3O3S2
Molecular Weight437.49 g/mol
Exact Mass437.07
IUPAC Nameethyl 2-[3-[[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ncccc1C(=O)Nc1ccc2nc(SCC(F)F)sc2c1
InChIInChI=1S/C19H17F2N3O3S2/c1-2-27-17(25)9-14-12(4-3-7-22-14)18(26)23-11-5-6-13-15(8-11)29-19(24-13)28-10-16(20)21/h3-8,16H,2,9-10H2,1H3,(H,23,26)
InChIKeyXYXGHSWSIRRGDY-UHFFFAOYSA-N
XLogP4.41
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3-[[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate with MolForge

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Related Compounds

ethyl 2-[3-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate
CID 4645054
N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-methylsulfonylbenzamide
CID 5019530
N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 3803307
ethyl 2-[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]acetate
CID 1490625
2-acetamido-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-phenylacetamide
CID 3856074
ethyl 2-[[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 23613268
N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 937136
ethyl 2-[[6-(2,2-dimethylpropanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 23613269
3-(acetamidomethylsulfanyl)-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]propanamide
CID 4684578
ethyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-4-oxobutanoate
CID 26850848
2-[[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]carbamoyl]benzoate
CID 7430883
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 937848

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[3-[[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate (CID 3772508) is ethyl 2-[3-[[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[3-[[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[3-[[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate is CCOC(=O)Cc1ncccc1C(=O)Nc1ccc2nc(SCC(F)F)sc2c1.
What is the InChIKey of ethyl 2-[3-[[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate?
The InChIKey is XYXGHSWSIRRGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O3S2/c1-2-27-17(25)9-14-12(4-3-7-22-14)18(26)23-11-5-6-13-15(8-11)29-19(24-13)28-10-16(20)21/h3-8,16H,2,9-10H2,1H3,(H,23,26).
What are the key properties of ethyl 2-[3-[[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate?
ethyl 2-[3-[[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate has a molecular weight of 437.49 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate is sourced from PubChem (CID 3772508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).