1-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea

C20H20N6O2S — CID 118721842

IUPAC1-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea
SMILESCOc1cncc(-c2ccc3nc(NC(=O)NCCc4cn(C)cn4)sc3c2)c1
InChIInChI=1S/C20H20N6O2S/c1-26-11-15(23-12-26)5-6-22-19(27)25-20-24-17-4-3-13(8-18(17)29-20)14-7-16(28-2)10-21-9-14/h3-4,7-12H,5-6H2,1-2H3,(H2,22,24,25,27)
InChIKeyJLPXJIYPCJOCOK-UHFFFAOYSA-N
MW408.49 g/mol
LogP3.46
Rot. Bonds6

About 1-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea

1-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea (PubChem CID 118721842) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 1-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea
PubChem CID118721842
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name1-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea
SMILESCOc1cncc(-c2ccc3nc(NC(=O)NCCc4cn(C)cn4)sc3c2)c1
InChIInChI=1S/C20H20N6O2S/c1-26-11-15(23-12-26)5-6-22-19(27)25-20-24-17-4-3-13(8-18(17)29-20)14-7-16(28-2)10-21-9-14/h3-4,7-12H,5-6H2,1-2H3,(H2,22,24,25,27)
InChIKeyJLPXJIYPCJOCOK-UHFFFAOYSA-N
XLogP3.46
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea?
The IUPAC name of 1-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea (CID 118721842) is 1-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea is COc1cncc(-c2ccc3nc(NC(=O)NCCc4cn(C)cn4)sc3c2)c1.
What is the InChIKey of 1-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea?
The InChIKey is JLPXJIYPCJOCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-26-11-15(23-12-26)5-6-22-19(27)25-20-24-17-4-3-13(8-18(17)29-20)14-7-16(28-2)10-21-9-14/h3-4,7-12H,5-6H2,1-2H3,(H2,22,24,25,27).
What are the key properties of 1-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea?
1-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea has a molecular weight of 408.49 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea is sourced from PubChem (CID 118721842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).