3-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-1-(2-hydroxyethyl)-1-methylurea

C17H16FN3O2S — CID 111453520

IUPAC3-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-1-(2-hydroxyethyl)-1-methylurea
SMILESCN(CCO)C(=O)Nc1ccc(F)cc1-c1nc2ccccc2s1
InChIInChI=1S/C17H16FN3O2S/c1-21(8-9-22)17(23)20-13-7-6-11(18)10-12(13)16-19-14-4-2-3-5-15(14)24-16/h2-7,10,22H,8-9H2,1H3,(H,20,23)
InChIKeyPYGHJIFBRJCGJX-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.56
Rot. Bonds4

About 3-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-1-(2-hydroxyethyl)-1-methylurea

3-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-1-(2-hydroxyethyl)-1-methylurea (PubChem CID 111453520) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-1-(2-hydroxyethyl)-1-methylurea.

Molecular Properties

Compound Name3-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-1-(2-hydroxyethyl)-1-methylurea
PubChem CID111453520
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Name3-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-1-(2-hydroxyethyl)-1-methylurea
SMILESCN(CCO)C(=O)Nc1ccc(F)cc1-c1nc2ccccc2s1
InChIInChI=1S/C17H16FN3O2S/c1-21(8-9-22)17(23)20-13-7-6-11(18)10-12(13)16-19-14-4-2-3-5-15(14)24-16/h2-7,10,22H,8-9H2,1H3,(H,20,23)
InChIKeyPYGHJIFBRJCGJX-UHFFFAOYSA-N
XLogP3.56
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]benzamide
CID 162385471
N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-4-(trifluoromethyl)benzamide
CID 162385461
N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119778655
N-[2-(1,3-benzothiazol-2-yl)-4-ethylphenyl]acetamide
CID 132574675
N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-hydroxy-3-methylpiperidine-1-carboxamide
CID 126784409
N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-2-thiomorpholin-3-ylacetamide
CID 119938914
N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-piperidin-3-ylbutanamide
CID 119778650
1-N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-3-N-ethylpiperidine-1,3-dicarboxamide
CID 86897139
(2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]propanamide
CID 25125097
N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]butanamide
CID 918649
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 2235201
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-(4-fluorophenyl)sulfonylbutanamide
CID 18585984

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-1-(2-hydroxyethyl)-1-methylurea?
The IUPAC name of 3-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-1-(2-hydroxyethyl)-1-methylurea (CID 111453520) is 3-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-1-(2-hydroxyethyl)-1-methylurea.
What is the SMILES notation for 3-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-1-(2-hydroxyethyl)-1-methylurea?
The canonical SMILES for 3-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-1-(2-hydroxyethyl)-1-methylurea is CN(CCO)C(=O)Nc1ccc(F)cc1-c1nc2ccccc2s1.
What is the InChIKey of 3-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-1-(2-hydroxyethyl)-1-methylurea?
The InChIKey is PYGHJIFBRJCGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c1-21(8-9-22)17(23)20-13-7-6-11(18)10-12(13)16-19-14-4-2-3-5-15(14)24-16/h2-7,10,22H,8-9H2,1H3,(H,20,23).
What are the key properties of 3-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-1-(2-hydroxyethyl)-1-methylurea?
3-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-1-(2-hydroxyethyl)-1-methylurea has a molecular weight of 345.40 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-1-(2-hydroxyethyl)-1-methylurea is sourced from PubChem (CID 111453520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).