1-(4-fluorophenyl)-3-[6-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-benzothiazol-2-yl]urea

C18H15F4N3O2S — CID 178113586

IUPAC1-(4-fluorophenyl)-3-[6-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-benzothiazol-2-yl]urea
SMILESO=C(Nc1ccc(F)cc1)Nc1nc2ccc(C(CCO)C(F)(F)F)cc2s1
InChIInChI=1S/C18H15F4N3O2S/c19-11-2-4-12(5-3-11)23-16(27)25-17-24-14-6-1-10(9-15(14)28-17)13(7-8-26)18(20,21)22/h1-6,9,13,26H,7-8H2,(H2,23,24,25,27)
InChIKeyRRCFIIXJKZAYQJ-UHFFFAOYSA-N
MW413.40 g/mol
LogP5.11
Rot. Bonds5

About 1-(4-fluorophenyl)-3-[6-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-benzothiazol-2-yl]urea

1-(4-fluorophenyl)-3-[6-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-benzothiazol-2-yl]urea (PubChem CID 178113586) has the molecular formula C18H15F4N3O2S and a molecular weight of 413.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[6-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[6-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-benzothiazol-2-yl]urea
PubChem CID178113586
Molecular FormulaC18H15F4N3O2S
Molecular Weight413.40 g/mol
Exact Mass413.08
IUPAC Name1-(4-fluorophenyl)-3-[6-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-benzothiazol-2-yl]urea
SMILESO=C(Nc1ccc(F)cc1)Nc1nc2ccc(C(CCO)C(F)(F)F)cc2s1
InChIInChI=1S/C18H15F4N3O2S/c19-11-2-4-12(5-3-11)23-16(27)25-17-24-14-6-1-10(9-15(14)28-17)13(7-8-26)18(20,21)22/h1-6,9,13,26H,7-8H2,(H2,23,24,25,27)
InChIKeyRRCFIIXJKZAYQJ-UHFFFAOYSA-N
XLogP5.11
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.40
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]propanamide
CID 178113553
(2R)-N-[(2R)-2-amino-3-hydroxypropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide
CID 178113480
(2R)-N-[(2R)-1-aminopropan-2-yl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide
CID 178113551
(2R)-N-[(2R)-2-amino-3-fluoropropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide
CID 178113804
2-[4-bromo-2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-ethyl-3,3,3-trifluoropropanamide
CID 178113833
N-[6-(1-hydroxypentan-3-yl)-1,3-benzothiazol-2-yl]acetamide
CID 87958052
1-(4-fluorophenyl)-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-imidazol-2-yl)ethyl]-1,3-benzothiazol-2-yl]urea
CID 178113649
1-[6-[4-(2,2-difluoroethyl)-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea
CID 178113623
1-[6-[4,5-dimethyl-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea
CID 178113615
1-[6-[(2R,5R)-4,5-dimethyl-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea
CID 178113668
1-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 175678594
1-[6-[4-(2-fluoroethyl)-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea
CID 178113573

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[6-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[6-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-benzothiazol-2-yl]urea (CID 178113586) is 1-(4-fluorophenyl)-3-[6-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[6-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[6-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-benzothiazol-2-yl]urea is O=C(Nc1ccc(F)cc1)Nc1nc2ccc(C(CCO)C(F)(F)F)cc2s1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[6-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-benzothiazol-2-yl]urea?
The InChIKey is RRCFIIXJKZAYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N3O2S/c19-11-2-4-12(5-3-11)23-16(27)25-17-24-14-6-1-10(9-15(14)28-17)13(7-8-26)18(20,21)22/h1-6,9,13,26H,7-8H2,(H2,23,24,25,27).
What are the key properties of 1-(4-fluorophenyl)-3-[6-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-benzothiazol-2-yl]urea?
1-(4-fluorophenyl)-3-[6-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-benzothiazol-2-yl]urea has a molecular weight of 413.40 g/mol, XLogP of 5.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[6-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 178113586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).