4-(3-chlorophenyl)-2-[5-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid

C23H22ClN5O2S — CID 67445163

IUPAC4-(3-chlorophenyl)-2-[5-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCN1CCN(Cc2ccc3c(c2)ncn3-c2nc(-c3cccc(Cl)c3)c(C(=O)O)s2)CC1
InChIInChI=1S/C23H22ClN5O2S/c1-27-7-9-28(10-8-27)13-15-5-6-19-18(11-15)25-14-29(19)23-26-20(21(32-23)22(30)31)16-3-2-4-17(24)12-16/h2-6,11-12,14H,7-10,13H2,1H3,(H,30,31)
InChIKeyAOCXDPHDMIIJPA-UHFFFAOYSA-N
MW467.98 g/mol
LogP4.25
Rot. Bonds5

About 4-(3-chlorophenyl)-2-[5-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid

4-(3-chlorophenyl)-2-[5-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 67445163) has the molecular formula C23H22ClN5O2S and a molecular weight of 467.98 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2-[5-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2-[5-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID67445163
Molecular FormulaC23H22ClN5O2S
Molecular Weight467.98 g/mol
Exact Mass467.12
IUPAC Name4-(3-chlorophenyl)-2-[5-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCN1CCN(Cc2ccc3c(c2)ncn3-c2nc(-c3cccc(Cl)c3)c(C(=O)O)s2)CC1
InChIInChI=1S/C23H22ClN5O2S/c1-27-7-9-28(10-8-27)13-15-5-6-19-18(11-15)25-14-29(19)23-26-20(21(32-23)22(30)31)16-3-2-4-17(24)12-16/h2-6,11-12,14H,7-10,13H2,1H3,(H,30,31)
InChIKeyAOCXDPHDMIIJPA-UHFFFAOYSA-N
XLogP4.25
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2-[5-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-2-[5-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid (CID 67445163) is 4-(3-chlorophenyl)-2-[5-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-2-[5-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-2-[5-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid is CN1CCN(Cc2ccc3c(c2)ncn3-c2nc(-c3cccc(Cl)c3)c(C(=O)O)s2)CC1.
What is the InChIKey of 4-(3-chlorophenyl)-2-[5-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is AOCXDPHDMIIJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2S/c1-27-7-9-28(10-8-27)13-15-5-6-19-18(11-15)25-14-29(19)23-26-20(21(32-23)22(30)31)16-3-2-4-17(24)12-16/h2-6,11-12,14H,7-10,13H2,1H3,(H,30,31).
What are the key properties of 4-(3-chlorophenyl)-2-[5-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid?
4-(3-chlorophenyl)-2-[5-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 467.98 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2-[5-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 67445163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).