1-(2-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea

C15H12FN3O3S2 — CID 2242090

IUPAC1-(2-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)Nc3ccccc3F)sc2c1
InChIInChI=1S/C15H12FN3O3S2/c1-24(21,22)9-6-7-12-13(8-9)23-15(18-12)19-14(20)17-11-5-3-2-4-10(11)16/h2-8H,1H3,(H2,17,18,19,20)
InChIKeyILCYJNUFXUVUFX-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.48
Rot. Bonds3

About 1-(2-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea

1-(2-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea (PubChem CID 2242090) has the molecular formula C15H12FN3O3S2 and a molecular weight of 365.41 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea
PubChem CID2242090
Molecular FormulaC15H12FN3O3S2
Molecular Weight365.41 g/mol
Exact Mass365.03
IUPAC Name1-(2-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)Nc3ccccc3F)sc2c1
InChIInChI=1S/C15H12FN3O3S2/c1-24(21,22)9-6-7-12-13(8-9)23-15(18-12)19-14(20)17-11-5-3-2-4-10(11)16/h2-8H,1H3,(H2,17,18,19,20)
InChIKeyILCYJNUFXUVUFX-UHFFFAOYSA-N
XLogP3.48
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-Benzothiazolamine, 6-(methylsulfonyl)-
CID 87152
Benzthiazuron
CID 16007
N-(4-fluorophenyl)-1,3-benzothiazol-2-amine
CID 2360905
Anilinobenzothiazole
CID 230981
2-Amino-1,3-benzothiazole-6-sulfonamide
CID 734502
Bentaluron
CID 4408229
N-[4-(1,3-benzothiazol-2-ylsulfamoyl)phenyl]acetamide
CID 541218
N-(6-methanesulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 670282
1-(1,3-Benzothiazol-2-yl)-3-phenylurea
CID 726342
N-2-Benzothiazolyl-N'-butylurea
CID 99178
S-(2-(2-Benzothiazolylamino)-2-oxoethyl) ethanethioate
CID 112568
N-(6-methanesulfonyl-1,3-benzothiazol-2-yl)-5-methylthiophene-2-carboxamide
CID 1225609

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-(2-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea (CID 2242090) is 1-(2-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea is CS(=O)(=O)c1ccc2nc(NC(=O)Nc3ccccc3F)sc2c1.
What is the InChIKey of 1-(2-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea?
The InChIKey is ILCYJNUFXUVUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O3S2/c1-24(21,22)9-6-7-12-13(8-9)23-15(18-12)19-14(20)17-11-5-3-2-4-10(11)16/h2-8H,1H3,(H2,17,18,19,20).
What are the key properties of 1-(2-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea?
1-(2-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea has a molecular weight of 365.41 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 2242090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).