1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea

C16H14FN3O3S — CID 121082501

IUPAC1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea
SMILESCOc1ccc(OC)c2sc(NC(=O)Nc3ccc(F)cc3)nc12
InChIInChI=1S/C16H14FN3O3S/c1-22-11-7-8-12(23-2)14-13(11)19-16(24-14)20-15(21)18-10-5-3-9(17)4-6-10/h3-8H,1-2H3,(H2,18,19,20,21)
InChIKeyXHLABOVVGWDZTL-UHFFFAOYSA-N
MW347.37 g/mol
LogP4.10
Rot. Bonds4

About 1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea

1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea (PubChem CID 121082501) has the molecular formula C16H14FN3O3S and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea
PubChem CID121082501
Molecular FormulaC16H14FN3O3S
Molecular Weight347.37 g/mol
Exact Mass347.07
IUPAC Name1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea
SMILESCOc1ccc(OC)c2sc(NC(=O)Nc3ccc(F)cc3)nc12
InChIInChI=1S/C16H14FN3O3S/c1-22-11-7-8-12(23-2)14-13(11)19-16(24-14)20-15(21)18-10-5-3-9(17)4-6-10/h3-8H,1-2H3,(H2,18,19,20,21)
InChIKeyXHLABOVVGWDZTL-UHFFFAOYSA-N
XLogP4.10
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)urea
CID 121082502
2-[(4-fluorophenyl)carbamoylamino]-N-(4-methoxy-3-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 16897818
1-(4-ethoxyphenyl)-3-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)urea
CID 121081028
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 41151739
1-(3,5-dimethylphenyl)-3-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)urea
CID 121081034
N-(7-acetamido-4-methoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide
CID 22283414
2-[(4-fluorophenyl)carbamoylamino]-N-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 16897770
N-(7-ethenyl-4-methoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide
CID 22283409
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 2150738
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-methoxybenzamide
CID 7172907
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide
CID 7192494
1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(3-methylphenyl)urea
CID 121081229

Frequently Asked Questions

What is the IUPAC name of 1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea?
The IUPAC name of 1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea (CID 121082501) is 1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea is COc1ccc(OC)c2sc(NC(=O)Nc3ccc(F)cc3)nc12.
What is the InChIKey of 1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea?
The InChIKey is XHLABOVVGWDZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O3S/c1-22-11-7-8-12(23-2)14-13(11)19-16(24-14)20-15(21)18-10-5-3-9(17)4-6-10/h3-8H,1-2H3,(H2,18,19,20,21).
What are the key properties of 1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea?
1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea has a molecular weight of 347.37 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea is sourced from PubChem (CID 121082501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).