2-[(1,3-benzothiazol-2-ylamino)methyl]-3-(4-fluorophenyl)propan-1-ol

C17H17FN2OS — CID 51114800

IUPAC2-[(1,3-benzothiazol-2-ylamino)methyl]-3-(4-fluorophenyl)propan-1-ol
SMILESOCC(CNc1nc2ccccc2s1)Cc1ccc(F)cc1
InChIInChI=1S/C17H17FN2OS/c18-14-7-5-12(6-8-14)9-13(11-21)10-19-17-20-15-3-1-2-4-16(15)22-17/h1-8,13,21H,9-11H2,(H,19,20)
InChIKeyKTPOXBBLDIYHNH-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.70
Rot. Bonds6

About 2-[(1,3-benzothiazol-2-ylamino)methyl]-3-(4-fluorophenyl)propan-1-ol

2-[(1,3-benzothiazol-2-ylamino)methyl]-3-(4-fluorophenyl)propan-1-ol (PubChem CID 51114800) has the molecular formula C17H17FN2OS and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-[(1,3-benzothiazol-2-ylamino)methyl]-3-(4-fluorophenyl)propan-1-ol.

Molecular Properties

Compound Name2-[(1,3-benzothiazol-2-ylamino)methyl]-3-(4-fluorophenyl)propan-1-ol
PubChem CID51114800
Molecular FormulaC17H17FN2OS
Molecular Weight316.40 g/mol
Exact Mass316.10
IUPAC Name2-[(1,3-benzothiazol-2-ylamino)methyl]-3-(4-fluorophenyl)propan-1-ol
SMILESOCC(CNc1nc2ccccc2s1)Cc1ccc(F)cc1
InChIInChI=1S/C17H17FN2OS/c18-14-7-5-12(6-8-14)9-13(11-21)10-19-17-20-15-3-1-2-4-16(15)22-17/h1-8,13,21H,9-11H2,(H,19,20)
InChIKeyKTPOXBBLDIYHNH-UHFFFAOYSA-N
XLogP3.70
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,2-difluoroethyl)-1,3-benzothiazol-2-amine
CID 79098958
N-(2-ethylhexyl)-1,3-benzothiazol-2-amine
CID 103603194
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
1-(1,3-benzothiazol-2-ylamino)pentan-2-ol
CID 115622903
1-(1,3-benzothiazol-2-ylamino)-4,4-dimethylpentan-2-ol
CID 113237740
4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19146028
1-(4-aminophenyl)-2-(1,3-benzothiazol-2-ylamino)ethanol
CID 60874725
2-(1,3-benzothiazol-2-ylamino)-N-(2-methylpropyl)acetamide
CID 113219085
2-[2-(4-fluorophenyl)ethyl]-1,3-benzothiazole
CID 56978575
N-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 142733943
2-(1,3-benzothiazol-2-ylamino)-3-methylbutan-1-ol
CID 79246244
N-[[4-(2-aminoethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
CID 62503193

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-benzothiazol-2-ylamino)methyl]-3-(4-fluorophenyl)propan-1-ol?
The IUPAC name of 2-[(1,3-benzothiazol-2-ylamino)methyl]-3-(4-fluorophenyl)propan-1-ol (CID 51114800) is 2-[(1,3-benzothiazol-2-ylamino)methyl]-3-(4-fluorophenyl)propan-1-ol.
What is the SMILES notation for 2-[(1,3-benzothiazol-2-ylamino)methyl]-3-(4-fluorophenyl)propan-1-ol?
The canonical SMILES for 2-[(1,3-benzothiazol-2-ylamino)methyl]-3-(4-fluorophenyl)propan-1-ol is OCC(CNc1nc2ccccc2s1)Cc1ccc(F)cc1.
What is the InChIKey of 2-[(1,3-benzothiazol-2-ylamino)methyl]-3-(4-fluorophenyl)propan-1-ol?
The InChIKey is KTPOXBBLDIYHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2OS/c18-14-7-5-12(6-8-14)9-13(11-21)10-19-17-20-15-3-1-2-4-16(15)22-17/h1-8,13,21H,9-11H2,(H,19,20).
What are the key properties of 2-[(1,3-benzothiazol-2-ylamino)methyl]-3-(4-fluorophenyl)propan-1-ol?
2-[(1,3-benzothiazol-2-ylamino)methyl]-3-(4-fluorophenyl)propan-1-ol has a molecular weight of 316.40 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-benzothiazol-2-ylamino)methyl]-3-(4-fluorophenyl)propan-1-ol is sourced from PubChem (CID 51114800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).