1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(3-methylphenyl)urea

C16H14ClN3O2S — CID 121081229

IUPAC1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(3-methylphenyl)urea
SMILESCOc1ccc(Cl)c2sc(NC(=O)Nc3cccc(C)c3)nc12
InChIInChI=1S/C16H14ClN3O2S/c1-9-4-3-5-10(8-9)18-15(21)20-16-19-13-12(22-2)7-6-11(17)14(13)23-16/h3-8H,1-2H3,(H2,18,19,20,21)
InChIKeyICOVSDAWRJTGAE-UHFFFAOYSA-N
MW347.83 g/mol
LogP4.91
Rot. Bonds3

About 1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(3-methylphenyl)urea

1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(3-methylphenyl)urea (PubChem CID 121081229) has the molecular formula C16H14ClN3O2S and a molecular weight of 347.83 g/mol. Its IUPAC name is 1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(3-methylphenyl)urea
PubChem CID121081229
Molecular FormulaC16H14ClN3O2S
Molecular Weight347.83 g/mol
Exact Mass347.05
IUPAC Name1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(3-methylphenyl)urea
SMILESCOc1ccc(Cl)c2sc(NC(=O)Nc3cccc(C)c3)nc12
InChIInChI=1S/C16H14ClN3O2S/c1-9-4-3-5-10(8-9)18-15(21)20-16-19-13-12(22-2)7-6-11(17)14(13)23-16/h3-8H,1-2H3,(H2,18,19,20,21)
InChIKeyICOVSDAWRJTGAE-UHFFFAOYSA-N
XLogP4.91
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.83
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)urea
CID 121082502
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)acetamide
CID 43994670
1-(3,5-dimethylphenyl)-3-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)urea
CID 121081034
N-[4-methoxy-6-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]acetamide
CID 46326028
1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylurea
CID 121082763
1-benzhydryl-3-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)urea
CID 121082762
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)acetamide
CID 16848238
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 7590117
3-(benzenesulfonamido)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41018251
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 43994655
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 7590058
4-benzoyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41073963

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(3-methylphenyl)urea?
The IUPAC name of 1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(3-methylphenyl)urea (CID 121081229) is 1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(3-methylphenyl)urea?
The canonical SMILES for 1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(3-methylphenyl)urea is COc1ccc(Cl)c2sc(NC(=O)Nc3cccc(C)c3)nc12.
What is the InChIKey of 1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(3-methylphenyl)urea?
The InChIKey is ICOVSDAWRJTGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2S/c1-9-4-3-5-10(8-9)18-15(21)20-16-19-13-12(22-2)7-6-11(17)14(13)23-16/h3-8H,1-2H3,(H2,18,19,20,21).
What are the key properties of 1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(3-methylphenyl)urea?
1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(3-methylphenyl)urea has a molecular weight of 347.83 g/mol, XLogP of 4.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(3-methylphenyl)urea is sourced from PubChem (CID 121081229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).