3-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,1,1-trifluoropropan-2-one

C10H11F3N2OS — CID 159865889

IUPAC3-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,1,1-trifluoropropan-2-one
SMILESNc1nc2c(s1)C[C@@H](CC(=O)C(F)(F)F)CC2
InChIInChI=1S/C10H11F3N2OS/c11-10(12,13)8(16)4-5-1-2-6-7(3-5)17-9(14)15-6/h5H,1-4H2,(H2,14,15)/t5-/m0/s1
InChIKeyOIRPVCAJYSGIHK-YFKPBYRVSA-N
MW264.27 g/mol
LogP2.35
Rot. Bonds2

About 3-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,1,1-trifluoropropan-2-one

3-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,1,1-trifluoropropan-2-one (PubChem CID 159865889) has the molecular formula C10H11F3N2OS and a molecular weight of 264.27 g/mol. Its IUPAC name is 3-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,1,1-trifluoropropan-2-one
PubChem CID159865889
Molecular FormulaC10H11F3N2OS
Molecular Weight264.27 g/mol
Exact Mass264.05
IUPAC Name3-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,1,1-trifluoropropan-2-one
SMILESNc1nc2c(s1)C[C@@H](CC(=O)C(F)(F)F)CC2
InChIInChI=1S/C10H11F3N2OS/c11-10(12,13)8(16)4-5-1-2-6-7(3-5)17-9(14)15-6/h5H,1-4H2,(H2,14,15)/t5-/m0/s1
InChIKeyOIRPVCAJYSGIHK-YFKPBYRVSA-N
XLogP2.35
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,1,1-trifluoropropan-2-one with MolForge

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Related Compounds

(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 86313335
2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 15101103
methyl (6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate
CID 86313336
N-[5-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-pyridinyl]-2,2,2-trifluoroacetamide
CID 177360035
2-(2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid
CID 84695210
N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetamide
CID 86312812
N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2-(1,3-dioxolan-2-yl)acetamide
CID 155952110
N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetamide;dihydrobromide
CID 87704338
N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]propanamide;(6S)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
CID 175005405
(6R)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 7148249
6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid
CID 174680011
[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl] N-tert-butylcarbamate
CID 175514050

Frequently Asked Questions

What is the IUPAC name of 3-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,1,1-trifluoropropan-2-one (CID 159865889) is 3-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,1,1-trifluoropropan-2-one is Nc1nc2c(s1)C[C@@H](CC(=O)C(F)(F)F)CC2.
What is the InChIKey of 3-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,1,1-trifluoropropan-2-one?
The InChIKey is OIRPVCAJYSGIHK-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H11F3N2OS/c11-10(12,13)8(16)4-5-1-2-6-7(3-5)17-9(14)15-6/h5H,1-4H2,(H2,14,15)/t5-/m0/s1.
What are the key properties of 3-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,1,1-trifluoropropan-2-one?
3-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,1,1-trifluoropropan-2-one has a molecular weight of 264.27 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 159865889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).