1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(2-fluorophenyl)ethyl]urea

C17H16FN3OS — CID 42928256

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(2-fluorophenyl)ethyl]urea
SMILESCC(NC(=O)NCc1nc2ccccc2s1)c1ccccc1F
InChIInChI=1S/C17H16FN3OS/c1-11(12-6-2-3-7-13(12)18)20-17(22)19-10-16-21-14-8-4-5-9-15(14)23-16/h2-9,11H,10H2,1H3,(H2,19,20,22)
InChIKeyQEBBTNGKBWYQAB-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.00
Rot. Bonds4

About 1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(2-fluorophenyl)ethyl]urea

1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(2-fluorophenyl)ethyl]urea (PubChem CID 42928256) has the molecular formula C17H16FN3OS and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(2-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(2-fluorophenyl)ethyl]urea
PubChem CID42928256
Molecular FormulaC17H16FN3OS
Molecular Weight329.40 g/mol
Exact Mass329.10
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(2-fluorophenyl)ethyl]urea
SMILESCC(NC(=O)NCc1nc2ccccc2s1)c1ccccc1F
InChIInChI=1S/C17H16FN3OS/c1-11(12-6-2-3-7-13(12)18)20-17(22)19-10-16-21-14-8-4-5-9-15(14)23-16/h2-9,11H,10H2,1H3,(H2,19,20,22)
InChIKeyQEBBTNGKBWYQAB-UHFFFAOYSA-N
XLogP4.00
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)-3-(1-hydroxypropan-2-yl)urea
CID 75415093
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(4-chlorophenyl)propyl]urea
CID 55502386
(2R)-2-amino-N-(1,3-benzothiazol-2-ylmethyl)propanamide;hydrochloride
CID 119269745
1-(1,3-benzothiazol-2-ylmethyl)-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
CID 97225104
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-hydroxypentyl)urea
CID 111337738
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea
CID 47133738
3-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)propanoic acid
CID 104631534
N-(1,3-benzothiazol-2-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 60730154
N-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide
CID 47098657
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119686710
N-(1,3-benzothiazol-2-ylmethyl)-2-propan-2-ylsulfanylacetamide
CID 31848340

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(2-fluorophenyl)ethyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(2-fluorophenyl)ethyl]urea (CID 42928256) is 1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(2-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(2-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(2-fluorophenyl)ethyl]urea is CC(NC(=O)NCc1nc2ccccc2s1)c1ccccc1F.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(2-fluorophenyl)ethyl]urea?
The InChIKey is QEBBTNGKBWYQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3OS/c1-11(12-6-2-3-7-13(12)18)20-17(22)19-10-16-21-14-8-4-5-9-15(14)23-16/h2-9,11H,10H2,1H3,(H2,19,20,22).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(2-fluorophenyl)ethyl]urea?
1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(2-fluorophenyl)ethyl]urea has a molecular weight of 329.40 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(2-fluorophenyl)ethyl]urea is sourced from PubChem (CID 42928256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).