(1S)-1-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol

C16H16F3N3OS2 — CID 41076702

IUPAC(1S)-1-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol
SMILESCCN(CC)c1ncc([C@](O)(c2nc3ccccc3s2)C(F)(F)F)s1
InChIInChI=1S/C16H16F3N3OS2/c1-3-22(4-2)14-20-9-12(25-14)15(23,16(17,18)19)13-21-10-7-5-6-8-11(10)24-13/h5-9,23H,3-4H2,1-2H3/t15-/m0/s1
InChIKeyLGZOQMUUTZNMKN-HNNXBMFYSA-N
MW387.45 g/mol
LogP4.40
Rot. Bonds5

About (1S)-1-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol

(1S)-1-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol (PubChem CID 41076702) has the molecular formula C16H16F3N3OS2 and a molecular weight of 387.45 g/mol. Its IUPAC name is (1S)-1-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name(1S)-1-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol
PubChem CID41076702
Molecular FormulaC16H16F3N3OS2
Molecular Weight387.45 g/mol
Exact Mass387.07
IUPAC Name(1S)-1-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol
SMILESCCN(CC)c1ncc([C@](O)(c2nc3ccccc3s2)C(F)(F)F)s1
InChIInChI=1S/C16H16F3N3OS2/c1-3-22(4-2)14-20-9-12(25-14)15(23,16(17,18)19)13-21-10-7-5-6-8-11(10)24-13/h5-9,23H,3-4H2,1-2H3/t15-/m0/s1
InChIKeyLGZOQMUUTZNMKN-HNNXBMFYSA-N
XLogP4.40
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-amino-3-methyl-1,2-oxazol-4-yl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
CID 17390826
ethyl 5-amino-4-[1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-3-methylthiophene-2-carboxylate
CID 17390822
N'-(1,3-benzothiazol-2-yl)-N'-ethylmethanediamine
CID 143176372
(1R)-1-[5-amino-1-[(5-methylthiophen-2-yl)methyl]pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
CID 25444998
(1S)-1-(1,3-benzothiazol-2-yl)-1-(9H-fluoren-9-yl)-2,2,2-trifluoroethanol
CID 25362945
2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid
CID 71758128
2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole
CID 11781873
1-(1,3-benzothiazol-2-yl)-1-(4-methoxy-3-pyridinyl)-2,2-dimethylpropan-1-ol
CID 121457838
4-(1,3-benzothiazol-2-yl)-4,4-difluorobutanoic acid
CID 83854965
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylbutanamide
CID 112810450
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-prop-2-ynylbutanamide
CID 110884012
2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]amino]-2-methylpropanoic acid
CID 120515969

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol?
The IUPAC name of (1S)-1-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol (CID 41076702) is (1S)-1-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol.
What is the SMILES notation for (1S)-1-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol?
The canonical SMILES for (1S)-1-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol is CCN(CC)c1ncc([C@](O)(c2nc3ccccc3s2)C(F)(F)F)s1.
What is the InChIKey of (1S)-1-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol?
The InChIKey is LGZOQMUUTZNMKN-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16F3N3OS2/c1-3-22(4-2)14-20-9-12(25-14)15(23,16(17,18)19)13-21-10-7-5-6-8-11(10)24-13/h5-9,23H,3-4H2,1-2H3/t15-/m0/s1.
What are the key properties of (1S)-1-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol?
(1S)-1-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol has a molecular weight of 387.45 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1,3-benzothiazol-2-yl)-1-[2-(diethylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 41076702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).