(1R)-1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethanol

C9H7Cl3N2OS — CID 779271

IUPAC(1R)-1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethanol
SMILESO[C@@H](Nc1nc2ccccc2s1)C(Cl)(Cl)Cl
InChIInChI=1S/C9H7Cl3N2OS/c10-9(11,12)7(15)14-8-13-5-3-1-2-4-6(5)16-8/h1-4,7,15H,(H,13,14)/t7-/m1/s1
InChIKeyVPXGGKJBKDHEPE-SSDOTTSWSA-N
MW297.59 g/mol
LogP3.40
Rot. Bonds2

About (1R)-1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethanol

(1R)-1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethanol (PubChem CID 779271) has the molecular formula C9H7Cl3N2OS and a molecular weight of 297.59 g/mol. Its IUPAC name is (1R)-1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethanol.

Molecular Properties

Compound Name(1R)-1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethanol
PubChem CID779271
Molecular FormulaC9H7Cl3N2OS
Molecular Weight297.59 g/mol
Exact Mass295.93
IUPAC Name(1R)-1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethanol
SMILESO[C@@H](Nc1nc2ccccc2s1)C(Cl)(Cl)Cl
InChIInChI=1S/C9H7Cl3N2OS/c10-9(11,12)7(15)14-8-13-5-3-1-2-4-6(5)16-8/h1-4,7,15H,(H,13,14)/t7-/m1/s1
InChIKeyVPXGGKJBKDHEPE-SSDOTTSWSA-N
XLogP3.40
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.59
LogP ≤ 53.40
H-Bond Donors ≤ 52
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-[(1S)-1-phenylethyl]-1,3-benzothiazol-2-amine
CID 28533165
N-butan-2-yl-1,3-benzothiazol-2-amine
CID 591708
2-(1,3-benzothiazol-2-ylamino)-3-methylbutan-1-ol
CID 79246244
3-(1,3-benzothiazol-2-ylamino)-1-phenylbutan-2-ol
CID 133400238
N-(4-methylpentan-2-yl)-1,3-benzothiazol-2-amine
CID 43372307
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162
2-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]phenol
CID 135029307
N-[1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide
CID 18879602
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
1-(1,3-benzothiazol-2-ylamino)-4,4-dimethylpentan-2-ol
CID 113237740
N-(1-chloro-3-phenylpropan-2-yl)-1,3-benzothiazol-2-amine
CID 65029170
disodium;N-(diphosphonatomethyl)-1,3-benzothiazol-2-amine
CID 19992041

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethanol?
The IUPAC name of (1R)-1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethanol (CID 779271) is (1R)-1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethanol.
What is the SMILES notation for (1R)-1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethanol?
The canonical SMILES for (1R)-1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethanol is O[C@@H](Nc1nc2ccccc2s1)C(Cl)(Cl)Cl.
What is the InChIKey of (1R)-1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethanol?
The InChIKey is VPXGGKJBKDHEPE-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H7Cl3N2OS/c10-9(11,12)7(15)14-8-13-5-3-1-2-4-6(5)16-8/h1-4,7,15H,(H,13,14)/t7-/m1/s1.
What are the key properties of (1R)-1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethanol?
(1R)-1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethanol has a molecular weight of 297.59 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethanol is sourced from PubChem (CID 779271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).