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

C20H18F3N3O3S2 — CID 4645054

IUPACethyl 2-[3-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ncccc1C(=O)Nc1ccc2nc(SCCC(F)(F)F)sc2c1
InChIInChI=1S/C20H18F3N3O3S2/c1-2-29-17(27)11-15-13(4-3-8-24-15)18(28)25-12-5-6-14-16(10-12)31-19(26-14)30-9-7-20(21,22)23/h3-6,8,10H,2,7,9,11H2,1H3,(H,25,28)
InChIKeyITUODKAHNFXMGH-UHFFFAOYSA-N
MW469.51 g/mol
LogP5.09
Rot. Bonds8

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

ethyl 2-[3-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate (PubChem CID 4645054) has the molecular formula C20H18F3N3O3S2 and a molecular weight of 469.51 g/mol. Its IUPAC name is ethyl 2-[3-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate
PubChem CID4645054
Molecular FormulaC20H18F3N3O3S2
Molecular Weight469.51 g/mol
Exact Mass469.07
IUPAC Nameethyl 2-[3-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ncccc1C(=O)Nc1ccc2nc(SCCC(F)(F)F)sc2c1
InChIInChI=1S/C20H18F3N3O3S2/c1-2-29-17(27)11-15-13(4-3-8-24-15)18(28)25-12-5-6-14-16(10-12)31-19(26-14)30-9-7-20(21,22)23/h3-6,8,10H,2,7,9,11H2,1H3,(H,25,28)
InChIKeyITUODKAHNFXMGH-UHFFFAOYSA-N
XLogP5.09
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.51
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 2-[3-[[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate
CID 3772508
methyl N-[2-oxo-2-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate
CID 3689879
N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide
CID 4584857
2-chloro-4-methylsulfonyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 3809520
ethyl 2-[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]acetate
CID 1490625
ethyl 2-[[6-(2,2-dimethylpropanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 23613269
3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide
CID 165354359
2-formamido-4-methylsulfanyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]butanamide
CID 3686055
ethyl 2-[[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 23613268
prop-2-enyl N-[2-[[6-[(2-methylsulfonylbenzoyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
CID 3860840
N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-chlorobenzamide
CID 4546732
N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-methylsulfonylbenzamide
CID 5019530

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[3-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate (CID 4645054) is ethyl 2-[3-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[3-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[3-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate is CCOC(=O)Cc1ncccc1C(=O)Nc1ccc2nc(SCCC(F)(F)F)sc2c1.
What is the InChIKey of ethyl 2-[3-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate?
The InChIKey is ITUODKAHNFXMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3S2/c1-2-29-17(27)11-15-13(4-3-8-24-15)18(28)25-12-5-6-14-16(10-12)31-19(26-14)30-9-7-20(21,22)23/h3-6,8,10H,2,7,9,11H2,1H3,(H,25,28).
What are the key properties of ethyl 2-[3-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate?
ethyl 2-[3-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate has a molecular weight of 469.51 g/mol, XLogP of 5.09, 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-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate is sourced from PubChem (CID 4645054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).