2-[4-(1,3-benzothiazol-2-ylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C16H10F6N2OS — CID 2316156

IUPAC2-[4-(1,3-benzothiazol-2-ylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(c1ccc(Nc2nc3ccccc3s2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H10F6N2OS/c17-15(18,19)14(25,16(20,21)22)9-5-7-10(8-6-9)23-13-24-11-3-1-2-4-12(11)26-13/h1-8,25H,(H,23,24)
InChIKeyINWBSHFTVVTSHM-UHFFFAOYSA-N
MW392.32 g/mol
LogP5.35
Rot. Bonds3

About 2-[4-(1,3-benzothiazol-2-ylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-(1,3-benzothiazol-2-ylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 2316156) has the molecular formula C16H10F6N2OS and a molecular weight of 392.32 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-ylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-ylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID2316156
Molecular FormulaC16H10F6N2OS
Molecular Weight392.32 g/mol
Exact Mass392.04
IUPAC Name2-[4-(1,3-benzothiazol-2-ylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(c1ccc(Nc2nc3ccccc3s2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H10F6N2OS/c17-15(18,19)14(25,16(20,21)22)9-5-7-10(8-6-9)23-13-24-11-3-1-2-4-12(11)26-13/h1-8,25H,(H,23,24)
InChIKeyINWBSHFTVVTSHM-UHFFFAOYSA-N
XLogP5.35
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.32
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-(1,3-benzothiazol-2-ylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Related Compounds

2-[4-[[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 118708823
3-(2-Aminobenzo[d]thiazol-6-yl)phenol
CID 53319933
[3-[2-(2-Fluoroanilino)-1,3-thiazol-4-yl]phenyl]methanol
CID 146949885
US10669246, Example 15
CID 138504635
2-(Benzothiazol-2-ylamino)-1-phenyl-ethanol
CID 650649
2-[4-(Trifluoromethyl)anilino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
CID 145994247
Ethyl 2-{2-[(anilinocarbonyl)amino]-1,3-benzothiazol-6-yl}-3,3,3-trifluoro-2-hydroxypropanoate
CID 2966980
1-(1,3-benzothiazol-2-yl)-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 3951732
1-(4-Amino-3,5-dimethylphenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
CID 17412546
1-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1H-indol-5-yl)-2,2,2-trifluoroethanol
CID 42952173
1-(4-Aminophenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
CID 134832657
1-(2-Aminophenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
CID 134832658

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-ylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-ylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 2316156) is 2-[4-(1,3-benzothiazol-2-ylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-ylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-ylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is OC(c1ccc(Nc2nc3ccccc3s2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-ylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is INWBSHFTVVTSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6N2OS/c17-15(18,19)14(25,16(20,21)22)9-5-7-10(8-6-9)23-13-24-11-3-1-2-4-12(11)26-13/h1-8,25H,(H,23,24).
What are the key properties of 2-[4-(1,3-benzothiazol-2-ylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-(1,3-benzothiazol-2-ylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 392.32 g/mol, XLogP of 5.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-ylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 2316156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).