1-[5-(5-bromo-1-azoniabicyclo[5.1.0]octa-1,3,5-trien-3-yl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea

C22H19BrN5OS+ — CID 123802463

IUPAC1-[5-(5-bromo-1-azoniabicyclo[5.1.0]octa-1,3,5-trien-3-yl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(C3=CC(Br)=CC4C[N+]4=C3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C22H18BrN5OS/c1-2-24-21(29)27-22-26-19-9-13(14-7-15(23)10-16-12-28(16)11-14)8-17(20(19)30-22)18-5-3-4-6-25-18/h3-11,16H,2,12H2,1H3,(H-,24,26,27,29)/p+1
InChIKeyXAJLGVCCMGLOGO-UHFFFAOYSA-O
MW481.40 g/mol
LogP4.64
Rot. Bonds4

About 1-[5-(5-bromo-1-azoniabicyclo[5.1.0]octa-1,3,5-trien-3-yl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea

1-[5-(5-bromo-1-azoniabicyclo[5.1.0]octa-1,3,5-trien-3-yl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea (PubChem CID 123802463) has the molecular formula C22H19BrN5OS+ and a molecular weight of 481.40 g/mol. Its IUPAC name is 1-[5-(5-bromo-1-azoniabicyclo[5.1.0]octa-1,3,5-trien-3-yl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[5-(5-bromo-1-azoniabicyclo[5.1.0]octa-1,3,5-trien-3-yl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea
PubChem CID123802463
Molecular FormulaC22H19BrN5OS+
Molecular Weight481.40 g/mol
Exact Mass480.05
IUPAC Name1-[5-(5-bromo-1-azoniabicyclo[5.1.0]octa-1,3,5-trien-3-yl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(C3=CC(Br)=CC4C[N+]4=C3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C22H18BrN5OS/c1-2-24-21(29)27-22-26-19-9-13(14-7-15(23)10-16-12-28(16)11-14)8-17(20(19)30-22)18-5-3-4-6-25-18/h3-11,16H,2,12H2,1H3,(H-,24,26,27,29)/p+1
InChIKeyXAJLGVCCMGLOGO-UHFFFAOYSA-O
XLogP4.64
TPSA69.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.40
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[5-[2-(methanesulfonamido)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
CID 118280483
1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
CID 71765644
1-(5-butoxy-7-pyridin-2-yl-1,3-benzothiazol-2-yl)-3-ethylurea
CID 87276227
1-ethyl-3-[5-[4-[(E)-4-methylhex-4-enyl]-3-oxocyclohepta-1,6-dien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
CID 144895411
ethyl 2-[[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]-2-methylpropanoate
CID 141463276
1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-hydroxypiperidine-4-carboxylic acid
CID 72722664
1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid
CID 72722804
methyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridazin-3-yl]piperidine-4-carboxylate
CID 87223839
1-ethyl-3-[5-[2-[2-methyl-4-oxo-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
CID 130417577
1-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)-3-ethylurea
CID 86654970
1-[5-[5-[2-(dimethylamino)ethylimino]cyclohepta-1,3,6-trien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea
CID 123534708
1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea
CID 118524409

Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-bromo-1-azoniabicyclo[5.1.0]octa-1,3,5-trien-3-yl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[5-(5-bromo-1-azoniabicyclo[5.1.0]octa-1,3,5-trien-3-yl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea (CID 123802463) is 1-[5-(5-bromo-1-azoniabicyclo[5.1.0]octa-1,3,5-trien-3-yl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[5-(5-bromo-1-azoniabicyclo[5.1.0]octa-1,3,5-trien-3-yl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[5-(5-bromo-1-azoniabicyclo[5.1.0]octa-1,3,5-trien-3-yl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2cc(C3=CC(Br)=CC4C[N+]4=C3)cc(-c3ccccn3)c2s1.
What is the InChIKey of 1-[5-(5-bromo-1-azoniabicyclo[5.1.0]octa-1,3,5-trien-3-yl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea?
The InChIKey is XAJLGVCCMGLOGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18BrN5OS/c1-2-24-21(29)27-22-26-19-9-13(14-7-15(23)10-16-12-28(16)11-14)8-17(20(19)30-22)18-5-3-4-6-25-18/h3-11,16H,2,12H2,1H3,(H-,24,26,27,29)/p+1.
What are the key properties of 1-[5-(5-bromo-1-azoniabicyclo[5.1.0]octa-1,3,5-trien-3-yl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea?
1-[5-(5-bromo-1-azoniabicyclo[5.1.0]octa-1,3,5-trien-3-yl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea has a molecular weight of 481.40 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-bromo-1-azoniabicyclo[5.1.0]octa-1,3,5-trien-3-yl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea is sourced from PubChem (CID 123802463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).