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

C11H12ClN3O2S — CID 121082763

IUPAC1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(OC)ccc(Cl)c2s1
InChIInChI=1S/C11H12ClN3O2S/c1-3-13-10(16)15-11-14-8-7(17-2)5-4-6(12)9(8)18-11/h4-5H,3H2,1-2H3,(H2,13,14,15,16)
InChIKeyITAGAFPJTRLGML-UHFFFAOYSA-N
MW285.76 g/mol
LogP3.10
Rot. Bonds3

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

1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylurea (PubChem CID 121082763) has the molecular formula C11H12ClN3O2S and a molecular weight of 285.76 g/mol. Its IUPAC name is 1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylurea.

Molecular Properties

Compound Name1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylurea
PubChem CID121082763
Molecular FormulaC11H12ClN3O2S
Molecular Weight285.76 g/mol
Exact Mass285.03
IUPAC Name1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(OC)ccc(Cl)c2s1
InChIInChI=1S/C11H12ClN3O2S/c1-3-13-10(16)15-11-14-8-7(17-2)5-4-6(12)9(8)18-11/h4-5H,3H2,1-2H3,(H2,13,14,15,16)
InChIKeyITAGAFPJTRLGML-UHFFFAOYSA-N
XLogP3.10
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.76
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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)cyclopentanecarboxamide
CID 43994655
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)-4-ethylsulfanylbenzamide
CID 7590122
1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(3-methylphenyl)urea
CID 121081229
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-ethylsulfanylbenzamide
CID 7590116
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
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(dimethylamino)benzamide
CID 7590088
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-naphthalen-2-ylacetamide
CID 16849484
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2,6-dimethoxypyrimidine-4-carboxamide
CID 43994698
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)acetamide
CID 43994670

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylurea?
The IUPAC name of 1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylurea (CID 121082763) is 1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylurea.
What is the SMILES notation for 1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylurea?
The canonical SMILES for 1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylurea is CCNC(=O)Nc1nc2c(OC)ccc(Cl)c2s1.
What is the InChIKey of 1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylurea?
The InChIKey is ITAGAFPJTRLGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2S/c1-3-13-10(16)15-11-14-8-7(17-2)5-4-6(12)9(8)18-11/h4-5H,3H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylurea?
1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylurea has a molecular weight of 285.76 g/mol, XLogP of 3.10, 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-ethylurea is sourced from PubChem (CID 121082763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).