2-acetamido-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-phenylacetamide

C19H17F2N3O2S2 — CID 3856074

IUPAC2-acetamido-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-phenylacetamide
SMILESCC(=O)NC(C(=O)Nc1ccc2nc(SCC(F)F)sc2c1)c1ccccc1
InChIInChI=1S/C19H17F2N3O2S2/c1-11(25)22-17(12-5-3-2-4-6-12)18(26)23-13-7-8-14-15(9-13)28-19(24-14)27-10-16(20)21/h2-9,16-17H,10H2,1H3,(H,22,25)(H,23,26)
InChIKeyRZDQSXCSUZXXMX-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.47
Rot. Bonds7

About 2-acetamido-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-phenylacetamide

2-acetamido-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-phenylacetamide (PubChem CID 3856074) has the molecular formula C19H17F2N3O2S2 and a molecular weight of 421.49 g/mol. Its IUPAC name is 2-acetamido-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-phenylacetamide.

Molecular Properties

Compound Name2-acetamido-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-phenylacetamide
PubChem CID3856074
Molecular FormulaC19H17F2N3O2S2
Molecular Weight421.49 g/mol
Exact Mass421.07
IUPAC Name2-acetamido-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-phenylacetamide
SMILESCC(=O)NC(C(=O)Nc1ccc2nc(SCC(F)F)sc2c1)c1ccccc1
InChIInChI=1S/C19H17F2N3O2S2/c1-11(25)22-17(12-5-3-2-4-6-12)18(26)23-13-7-8-14-15(9-13)28-19(24-14)27-10-16(20)21/h2-9,16-17H,10H2,1H3,(H,22,25)(H,23,26)
InChIKeyRZDQSXCSUZXXMX-UHFFFAOYSA-N
XLogP4.47
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(acetamidomethylsulfanyl)-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]propanamide
CID 4684578
N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-methylsulfonylbenzamide
CID 5019530
N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 937136
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086
N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 3803307
N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 3789793
N-[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 892329
N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 1291392
N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 20939372
N-[1-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-1-oxopropan-2-yl]benzamide
CID 24636449
ethyl 2-[3-[[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate
CID 3772508
N'-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-N-(furan-2-ylmethyl)pentanediamide
CID 3831618

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-phenylacetamide?
The IUPAC name of 2-acetamido-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-phenylacetamide (CID 3856074) is 2-acetamido-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-phenylacetamide.
What is the SMILES notation for 2-acetamido-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-phenylacetamide?
The canonical SMILES for 2-acetamido-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-phenylacetamide is CC(=O)NC(C(=O)Nc1ccc2nc(SCC(F)F)sc2c1)c1ccccc1.
What is the InChIKey of 2-acetamido-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-phenylacetamide?
The InChIKey is RZDQSXCSUZXXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O2S2/c1-11(25)22-17(12-5-3-2-4-6-12)18(26)23-13-7-8-14-15(9-13)28-19(24-14)27-10-16(20)21/h2-9,16-17H,10H2,1H3,(H,22,25)(H,23,26).
What are the key properties of 2-acetamido-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-phenylacetamide?
2-acetamido-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-phenylacetamide has a molecular weight of 421.49 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-phenylacetamide is sourced from PubChem (CID 3856074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).