3-(acetamidomethylsulfanyl)-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]propanamide

C15H17F2N3O2S3 — CID 4684578

IUPAC3-(acetamidomethylsulfanyl)-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]propanamide
SMILESCC(=O)NCSCCC(=O)Nc1ccc2nc(SCC(F)F)sc2c1
InChIInChI=1S/C15H17F2N3O2S3/c1-9(21)18-8-23-5-4-14(22)19-10-2-3-11-12(6-10)25-15(20-11)24-7-13(16)17/h2-3,6,13H,4-5,7-8H2,1H3,(H,18,21)(H,19,22)
InChIKeyHMYTVHGPUZNCLC-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.81
Rot. Bonds9

About 3-(acetamidomethylsulfanyl)-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]propanamide

3-(acetamidomethylsulfanyl)-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]propanamide (PubChem CID 4684578) has the molecular formula C15H17F2N3O2S3 and a molecular weight of 405.52 g/mol. Its IUPAC name is 3-(acetamidomethylsulfanyl)-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]propanamide.

Molecular Properties

Compound Name3-(acetamidomethylsulfanyl)-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]propanamide
PubChem CID4684578
Molecular FormulaC15H17F2N3O2S3
Molecular Weight405.52 g/mol
Exact Mass405.05
IUPAC Name3-(acetamidomethylsulfanyl)-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]propanamide
SMILESCC(=O)NCSCCC(=O)Nc1ccc2nc(SCC(F)F)sc2c1
InChIInChI=1S/C15H17F2N3O2S3/c1-9(21)18-8-23-5-4-14(22)19-10-2-3-11-12(6-10)25-15(20-11)24-7-13(16)17/h2-3,6,13H,4-5,7-8H2,1H3,(H,18,21)(H,19,22)
InChIKeyHMYTVHGPUZNCLC-UHFFFAOYSA-N
XLogP3.81
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-phenylacetamide
CID 3856074
N'-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-N-(furan-2-ylmethyl)pentanediamide
CID 3831618
N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 3789793
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]-2-methylsulfonylbenzamide
CID 5019530
3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide
CID 165354359
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086
N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 937136
ethyl 2-[3-[[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate
CID 3772508
N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 23613262
2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 3640298
methyl N-[2-oxo-2-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate
CID 3689879

Frequently Asked Questions

What is the IUPAC name of 3-(acetamidomethylsulfanyl)-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]propanamide?
The IUPAC name of 3-(acetamidomethylsulfanyl)-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]propanamide (CID 4684578) is 3-(acetamidomethylsulfanyl)-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]propanamide.
What is the SMILES notation for 3-(acetamidomethylsulfanyl)-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]propanamide?
The canonical SMILES for 3-(acetamidomethylsulfanyl)-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]propanamide is CC(=O)NCSCCC(=O)Nc1ccc2nc(SCC(F)F)sc2c1.
What is the InChIKey of 3-(acetamidomethylsulfanyl)-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]propanamide?
The InChIKey is HMYTVHGPUZNCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O2S3/c1-9(21)18-8-23-5-4-14(22)19-10-2-3-11-12(6-10)25-15(20-11)24-7-13(16)17/h2-3,6,13H,4-5,7-8H2,1H3,(H,18,21)(H,19,22).
What are the key properties of 3-(acetamidomethylsulfanyl)-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]propanamide?
3-(acetamidomethylsulfanyl)-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]propanamide has a molecular weight of 405.52 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetamidomethylsulfanyl)-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]propanamide is sourced from PubChem (CID 4684578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).