1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(oxolan-2-ylmethyl)urea

C13H14FN3O2S — CID 17435912

IUPAC1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(oxolan-2-ylmethyl)urea
SMILESO=C(NCC1CCCO1)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C13H14FN3O2S/c14-8-3-4-10-11(6-8)20-13(16-10)17-12(18)15-7-9-2-1-5-19-9/h3-4,6,9H,1-2,5,7H2,(H2,15,16,17,18)
InChIKeyUJKFYVIDWWCCKT-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.74
Rot. Bonds3

About 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(oxolan-2-ylmethyl)urea

1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(oxolan-2-ylmethyl)urea (PubChem CID 17435912) has the molecular formula C13H14FN3O2S and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(oxolan-2-ylmethyl)urea
PubChem CID17435912
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC Name1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(oxolan-2-ylmethyl)urea
SMILESO=C(NCC1CCCO1)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C13H14FN3O2S/c14-8-3-4-10-11(6-8)20-13(16-10)17-12(18)15-7-9-2-1-5-19-9/h3-4,6,9H,1-2,5,7H2,(H2,15,16,17,18)
InChIKeyUJKFYVIDWWCCKT-UHFFFAOYSA-N
XLogP2.74
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 40789452
N-[5-(oxolan-2-ylmethylcarbamoylamino)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 20973278
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
6-fluoro-N-(oxolan-2-ylmethyl)quinoline-2-carboxamide
CID 110464461
3-fluoro-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]benzamide
CID 75800008
2,5-difluoro-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]benzamide
CID 134050539
6-chloro-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 43969130
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 2945072
1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-fluorophenyl]-3-(oxolan-2-ylmethyl)urea
CID 71865767
1-(oxolan-2-ylmethyl)-3-quinolin-3-ylurea
CID 175700632
1-(5-fluoro-2-pyrazol-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 95615000
2-[(4-fluorophenyl)carbamoylamino]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide
CID 41015661

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(oxolan-2-ylmethyl)urea (CID 17435912) is 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(oxolan-2-ylmethyl)urea is O=C(NCC1CCCO1)Nc1nc2ccc(F)cc2s1.
What is the InChIKey of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(oxolan-2-ylmethyl)urea?
The InChIKey is UJKFYVIDWWCCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S/c14-8-3-4-10-11(6-8)20-13(16-10)17-12(18)15-7-9-2-1-5-19-9/h3-4,6,9H,1-2,5,7H2,(H2,15,16,17,18).
What are the key properties of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(oxolan-2-ylmethyl)urea?
1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(oxolan-2-ylmethyl)urea has a molecular weight of 295.34 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 17435912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).