1-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea

C15H12BrN3O2S — CID 35279656

IUPAC1-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C15H12BrN3O2S/c1-21-11-5-3-10(4-6-11)17-14(20)19-15-18-12-7-2-9(16)8-13(12)22-15/h2-8H,1H3,(H2,17,18,19,20)
InChIKeyRTOZDUHTLYICCM-UHFFFAOYSA-N
MW378.25 g/mol
LogP4.71
Rot. Bonds3

About 1-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea

1-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea (PubChem CID 35279656) has the molecular formula C15H12BrN3O2S and a molecular weight of 378.25 g/mol. Its IUPAC name is 1-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea
PubChem CID35279656
Molecular FormulaC15H12BrN3O2S
Molecular Weight378.25 g/mol
Exact Mass376.98
IUPAC Name1-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C15H12BrN3O2S/c1-21-11-5-3-10(4-6-11)17-14(20)19-15-18-12-7-2-9(16)8-13(12)22-15/h2-8H,1H3,(H2,17,18,19,20)
InChIKeyRTOZDUHTLYICCM-UHFFFAOYSA-N
XLogP4.71
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxyphenyl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121081181
5-bromo-2-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 1341416
[(6-bromo-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid
CID 23907634
1-(4-chlorophenyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea
CID 930081
N-[6-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide
CID 46325764
4-[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 10433842
1-(4-methoxyphenyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea
CID 2381206
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(methoxymethyl)urea
CID 110676070
N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide
CID 4133136
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylurea
CID 20885064
2-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244835
(2S)-2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 28663164

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea (CID 35279656) is 1-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2nc3ccc(Br)cc3s2)cc1.
What is the InChIKey of 1-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea?
The InChIKey is RTOZDUHTLYICCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O2S/c1-21-11-5-3-10(4-6-11)17-14(20)19-15-18-12-7-2-9(16)8-13(12)22-15/h2-8H,1H3,(H2,17,18,19,20).
What are the key properties of 1-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea?
1-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea has a molecular weight of 378.25 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 35279656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).