N-[(1S)-1-(1,3-benzothiazol-2-ylsulfanyl)-2,2,2-trichloroethyl]butanamide

C13H13Cl3N2OS2 — CID 7032066

IUPACN-[(1S)-1-(1,3-benzothiazol-2-ylsulfanyl)-2,2,2-trichloroethyl]butanamide
SMILESCCCC(=O)N[C@@H](Sc1nc2ccccc2s1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H13Cl3N2OS2/c1-2-5-10(19)18-11(13(14,15)16)21-12-17-8-6-3-4-7-9(8)20-12/h3-4,6-7,11H,2,5H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyFYPGVBJIBQXFMB-NSHDSACASA-N
MW383.75 g/mol
LogP5.00
Rot. Bonds5

About N-[(1S)-1-(1,3-benzothiazol-2-ylsulfanyl)-2,2,2-trichloroethyl]butanamide

N-[(1S)-1-(1,3-benzothiazol-2-ylsulfanyl)-2,2,2-trichloroethyl]butanamide (PubChem CID 7032066) has the molecular formula C13H13Cl3N2OS2 and a molecular weight of 383.75 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzothiazol-2-ylsulfanyl)-2,2,2-trichloroethyl]butanamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzothiazol-2-ylsulfanyl)-2,2,2-trichloroethyl]butanamide
PubChem CID7032066
Molecular FormulaC13H13Cl3N2OS2
Molecular Weight383.75 g/mol
Exact Mass381.95
IUPAC NameN-[(1S)-1-(1,3-benzothiazol-2-ylsulfanyl)-2,2,2-trichloroethyl]butanamide
SMILESCCCC(=O)N[C@@H](Sc1nc2ccccc2s1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H13Cl3N2OS2/c1-2-5-10(19)18-11(13(14,15)16)21-12-17-8-6-3-4-7-9(8)20-12/h3-4,6-7,11H,2,5H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyFYPGVBJIBQXFMB-NSHDSACASA-N
XLogP5.00
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.75
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(1,3-benzothiazol-2-ylsulfanyl)-2,2,2-trichloroethyl]butanamide
CID 7032065
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 6927172
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 60656316
2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]butanedioic acid
CID 18966887
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid
CID 29417264
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(chloromethyl)butanedioic acid
CID 19772405
2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid
CID 18416965
2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]-N,N'-diethylbutanediamide
CID 70411381
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 40617475
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate
CID 54064077

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-ylsulfanyl)-2,2,2-trichloroethyl]butanamide?
The IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-ylsulfanyl)-2,2,2-trichloroethyl]butanamide (CID 7032066) is N-[(1S)-1-(1,3-benzothiazol-2-ylsulfanyl)-2,2,2-trichloroethyl]butanamide.
What is the SMILES notation for N-[(1S)-1-(1,3-benzothiazol-2-ylsulfanyl)-2,2,2-trichloroethyl]butanamide?
The canonical SMILES for N-[(1S)-1-(1,3-benzothiazol-2-ylsulfanyl)-2,2,2-trichloroethyl]butanamide is CCCC(=O)N[C@@H](Sc1nc2ccccc2s1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1S)-1-(1,3-benzothiazol-2-ylsulfanyl)-2,2,2-trichloroethyl]butanamide?
The InChIKey is FYPGVBJIBQXFMB-NSHDSACASA-N. The full InChI is InChI=1S/C13H13Cl3N2OS2/c1-2-5-10(19)18-11(13(14,15)16)21-12-17-8-6-3-4-7-9(8)20-12/h3-4,6-7,11H,2,5H2,1H3,(H,18,19)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzothiazol-2-ylsulfanyl)-2,2,2-trichloroethyl]butanamide?
N-[(1S)-1-(1,3-benzothiazol-2-ylsulfanyl)-2,2,2-trichloroethyl]butanamide has a molecular weight of 383.75 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-benzothiazol-2-ylsulfanyl)-2,2,2-trichloroethyl]butanamide is sourced from PubChem (CID 7032066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).