4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-N-ethylbenzamide

C23H20N6OS — CID 137394118

IUPAC4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(-c2nc(-c3ccc4ncsc4c3)c(-c3ccn(C)n3)[nH]2)cc1
InChIInChI=1S/C23H20N6OS/c1-3-24-23(30)15-6-4-14(5-7-15)22-26-20(21(27-22)18-10-11-29(2)28-18)16-8-9-17-19(12-16)31-13-25-17/h4-13H,3H2,1-2H3,(H,24,30)(H,26,27)
InChIKeyCPRZGKBKIPGYTK-UHFFFAOYSA-N
MW428.52 g/mol
LogP4.50
Rot. Bonds5

About 4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-N-ethylbenzamide

4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-N-ethylbenzamide (PubChem CID 137394118) has the molecular formula C23H20N6OS and a molecular weight of 428.52 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-N-ethylbenzamide.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-N-ethylbenzamide
PubChem CID137394118
Molecular FormulaC23H20N6OS
Molecular Weight428.52 g/mol
Exact Mass428.14
IUPAC Name4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(-c2nc(-c3ccc4ncsc4c3)c(-c3ccn(C)n3)[nH]2)cc1
InChIInChI=1S/C23H20N6OS/c1-3-24-23(30)15-6-4-14(5-7-15)22-26-20(21(27-22)18-10-11-29(2)28-18)16-8-9-17-19(12-16)31-13-25-17/h4-13H,3H2,1-2H3,(H,24,30)(H,26,27)
InChIKeyCPRZGKBKIPGYTK-UHFFFAOYSA-N
XLogP4.50
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-N-ethylbenzamide?
The IUPAC name of 4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-N-ethylbenzamide (CID 137394118) is 4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-N-ethylbenzamide.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-N-ethylbenzamide?
The canonical SMILES for 4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-N-ethylbenzamide is CCNC(=O)c1ccc(-c2nc(-c3ccc4ncsc4c3)c(-c3ccn(C)n3)[nH]2)cc1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-N-ethylbenzamide?
The InChIKey is CPRZGKBKIPGYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6OS/c1-3-24-23(30)15-6-4-14(5-7-15)22-26-20(21(27-22)18-10-11-29(2)28-18)16-8-9-17-19(12-16)31-13-25-17/h4-13H,3H2,1-2H3,(H,24,30)(H,26,27).
What are the key properties of 4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-N-ethylbenzamide?
4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-N-ethylbenzamide has a molecular weight of 428.52 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-N-ethylbenzamide is sourced from PubChem (CID 137394118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).