1-benzyl-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea

C17H17N3O3S — CID 121081082

IUPAC1-benzyl-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea
SMILESCOc1cc2nc(NC(=O)NCc3ccccc3)sc2cc1OC
InChIInChI=1S/C17H17N3O3S/c1-22-13-8-12-15(9-14(13)23-2)24-17(19-12)20-16(21)18-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H2,18,19,20,21)
InChIKeyWEUFHNBJNYGKQF-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.64
Rot. Bonds5

About 1-benzyl-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea

1-benzyl-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea (PubChem CID 121081082) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 1-benzyl-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea
PubChem CID121081082
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name1-benzyl-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea
SMILESCOc1cc2nc(NC(=O)NCc3ccccc3)sc2cc1OC
InChIInChI=1S/C17H17N3O3S/c1-22-13-8-12-15(9-14(13)23-2)24-17(19-12)20-16(21)18-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H2,18,19,20,21)
InChIKeyWEUFHNBJNYGKQF-UHFFFAOYSA-N
XLogP3.64
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 42733059
N-[6-(benzylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]benzamide
CID 46326077
2-(4-benzylpiperazin-1-yl)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide
CID 30863551
1-benzyl-3-(5,7-dimethyl-1,3-benzothiazol-2-yl)urea
CID 121080904
1-(3-chlorophenyl)-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea
CID 121081073
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
CID 7543008
1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)urea
CID 17383803
1-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea
CID 71746161
N-[4-methoxy-6-[(3-methoxyphenyl)methylcarbamoylamino]-1,3-benzothiazol-2-yl]benzamide
CID 46326085
4-[benzyl(ethyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41007497
2-(2-acetamido-1,3-benzothiazol-6-yl)-N-benzylacetamide
CID 46289632
5-methoxy-2-(2-phenylethylamino)-1,3-benzothiazole-6-carboxylic acid
CID 82548344

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-benzyl-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea (CID 121081082) is 1-benzyl-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-benzyl-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-benzyl-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea is COc1cc2nc(NC(=O)NCc3ccccc3)sc2cc1OC.
What is the InChIKey of 1-benzyl-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea?
The InChIKey is WEUFHNBJNYGKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-22-13-8-12-15(9-14(13)23-2)24-17(19-12)20-16(21)18-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 1-benzyl-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea?
1-benzyl-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea has a molecular weight of 343.41 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 121081082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).