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

C21H16N6OS — CID 137394153

IUPAC4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]benzamide
SMILESCn1ccc(-c2[nH]c(-c3ccc(C(N)=O)cc3)nc2-c2ccc3ncsc3c2)n1
InChIInChI=1S/C21H16N6OS/c1-27-9-8-16(26-27)19-18(14-6-7-15-17(10-14)29-11-23-15)24-21(25-19)13-4-2-12(3-5-13)20(22)28/h2-11H,1H3,(H2,22,28)(H,24,25)
InChIKeyVMGQPHVNYBTALD-UHFFFAOYSA-N
MW400.47 g/mol
LogP3.85
Rot. Bonds4

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

4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]benzamide (PubChem CID 137394153) has the molecular formula C21H16N6OS and a molecular weight of 400.47 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]benzamide
PubChem CID137394153
Molecular FormulaC21H16N6OS
Molecular Weight400.47 g/mol
Exact Mass400.11
IUPAC Name4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]benzamide
SMILESCn1ccc(-c2[nH]c(-c3ccc(C(N)=O)cc3)nc2-c2ccc3ncsc3c2)n1
InChIInChI=1S/C21H16N6OS/c1-27-9-8-16(26-27)19-18(14-6-7-15-17(10-14)29-11-23-15)24-21(25-19)13-4-2-12(3-5-13)20(22)28/h2-11H,1H3,(H2,22,28)(H,24,25)
InChIKeyVMGQPHVNYBTALD-UHFFFAOYSA-N
XLogP3.85
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.85
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]benzamide?
The IUPAC name of 4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]benzamide (CID 137394153) is 4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]benzamide.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]benzamide?
The canonical SMILES for 4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]benzamide is Cn1ccc(-c2[nH]c(-c3ccc(C(N)=O)cc3)nc2-c2ccc3ncsc3c2)n1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]benzamide?
The InChIKey is VMGQPHVNYBTALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6OS/c1-27-9-8-16(26-27)19-18(14-6-7-15-17(10-14)29-11-23-15)24-21(25-19)13-4-2-12(3-5-13)20(22)28/h2-11H,1H3,(H2,22,28)(H,24,25).
What are the key properties of 4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]benzamide?
4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]benzamide has a molecular weight of 400.47 g/mol, XLogP of 3.85, 4 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]benzamide is sourced from PubChem (CID 137394153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).