3-(1,3-benzothiazol-2-ylamino)-1-phenylbutan-2-ol

C17H18N2OS — CID 133400238

IUPAC3-(1,3-benzothiazol-2-ylamino)-1-phenylbutan-2-ol
SMILESCC(Nc1nc2ccccc2s1)C(O)Cc1ccccc1
InChIInChI=1S/C17H18N2OS/c1-12(15(20)11-13-7-3-2-4-8-13)18-17-19-14-9-5-6-10-16(14)21-17/h2-10,12,15,20H,11H2,1H3,(H,18,19)
InChIKeyZIWQODLYGGHCBT-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.70
Rot. Bonds5

About 3-(1,3-benzothiazol-2-ylamino)-1-phenylbutan-2-ol

3-(1,3-benzothiazol-2-ylamino)-1-phenylbutan-2-ol (PubChem CID 133400238) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylamino)-1-phenylbutan-2-ol.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylamino)-1-phenylbutan-2-ol
PubChem CID133400238
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name3-(1,3-benzothiazol-2-ylamino)-1-phenylbutan-2-ol
SMILESCC(Nc1nc2ccccc2s1)C(O)Cc1ccccc1
InChIInChI=1S/C17H18N2OS/c1-12(15(20)11-13-7-3-2-4-8-13)18-17-19-14-9-5-6-10-16(14)21-17/h2-10,12,15,20H,11H2,1H3,(H,18,19)
InChIKeyZIWQODLYGGHCBT-UHFFFAOYSA-N
XLogP3.70
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoic acid;hydrochloride
CID 86747677
N-(1-chloro-3-phenylpropan-2-yl)-1,3-benzothiazol-2-amine
CID 65029170
N-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropanamide
CID 57299473
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
N-(4-methylpentan-2-yl)-1,3-benzothiazol-2-amine
CID 43372307
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
(1R)-1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethanol
CID 779271
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide
CID 8849998
3-[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]-1-phenylbutan-2-ol
CID 133400215
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylamino)-1-phenylbutan-2-ol?
The IUPAC name of 3-(1,3-benzothiazol-2-ylamino)-1-phenylbutan-2-ol (CID 133400238) is 3-(1,3-benzothiazol-2-ylamino)-1-phenylbutan-2-ol.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylamino)-1-phenylbutan-2-ol?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylamino)-1-phenylbutan-2-ol is CC(Nc1nc2ccccc2s1)C(O)Cc1ccccc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylamino)-1-phenylbutan-2-ol?
The InChIKey is ZIWQODLYGGHCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-12(15(20)11-13-7-3-2-4-8-13)18-17-19-14-9-5-6-10-16(14)21-17/h2-10,12,15,20H,11H2,1H3,(H,18,19).
What are the key properties of 3-(1,3-benzothiazol-2-ylamino)-1-phenylbutan-2-ol?
3-(1,3-benzothiazol-2-ylamino)-1-phenylbutan-2-ol has a molecular weight of 298.41 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylamino)-1-phenylbutan-2-ol is sourced from PubChem (CID 133400238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).