5-[[6-chloro-5-[4-(1,3-thiazol-4-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

C24H16ClN3O3S — CID 70903163

IUPAC5-[[6-chloro-5-[4-(1,3-thiazol-4-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4ccc(-c5cscn5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C24H16ClN3O3S/c1-13-2-7-16(8-17(13)23(29)30)31-24-27-20-9-18(19(25)10-21(20)28-24)14-3-5-15(6-4-14)22-11-32-12-26-22/h2-12H,1H3,(H,27,28)(H,29,30)
InChIKeyNFUJMNLRBYDTAQ-UHFFFAOYSA-N
MW461.93 g/mol
LogP6.81
Rot. Bonds5

About 5-[[6-chloro-5-[4-(1,3-thiazol-4-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

5-[[6-chloro-5-[4-(1,3-thiazol-4-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 70903163) has the molecular formula C24H16ClN3O3S and a molecular weight of 461.93 g/mol. Its IUPAC name is 5-[[6-chloro-5-[4-(1,3-thiazol-4-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[6-chloro-5-[4-(1,3-thiazol-4-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID70903163
Molecular FormulaC24H16ClN3O3S
Molecular Weight461.93 g/mol
Exact Mass461.06
IUPAC Name5-[[6-chloro-5-[4-(1,3-thiazol-4-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4ccc(-c5cscn5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C24H16ClN3O3S/c1-13-2-7-16(8-17(13)23(29)30)31-24-27-20-9-18(19(25)10-21(20)28-24)14-3-5-15(6-4-14)22-11-32-12-26-22/h2-12H,1H3,(H,27,28)(H,29,30)
InChIKeyNFUJMNLRBYDTAQ-UHFFFAOYSA-N
XLogP6.81
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.93
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[6-chloro-5-[4-(1,3-thiazol-4-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid with MolForge

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Related Compounds

5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267460
1-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]ethylazanium
CID 59267709
5-[[6-chloro-5-(2-oxo-1H-quinolin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267744
5-[(6-chloro-5-quinolin-3-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid
CID 59267494
5-[[6-chloro-5-(1-methylindol-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267575
5-[[6-chloro-5-[4-[(1-ethyltriazol-4-yl)methoxy]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 171638757
5-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]-1-methylindole-2-carboxylic acid
CID 59267838
2-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]propan-2-ylazanium;2,2,2-trifluoroacetate
CID 87533447
5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267559
5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid formate
CID 68659774
methyl 5-[[6-chloro-5-(3-methylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoate
CID 70903149
2-chloro-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzoic acid
CID 59267650

Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-[4-(1,3-thiazol-4-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[6-chloro-5-[4-(1,3-thiazol-4-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 70903163) is 5-[[6-chloro-5-[4-(1,3-thiazol-4-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[6-chloro-5-[4-(1,3-thiazol-4-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[6-chloro-5-[4-(1,3-thiazol-4-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3cc(-c4ccc(-c5cscn5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[[6-chloro-5-[4-(1,3-thiazol-4-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is NFUJMNLRBYDTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN3O3S/c1-13-2-7-16(8-17(13)23(29)30)31-24-27-20-9-18(19(25)10-21(20)28-24)14-3-5-15(6-4-14)22-11-32-12-26-22/h2-12H,1H3,(H,27,28)(H,29,30).
What are the key properties of 5-[[6-chloro-5-[4-(1,3-thiazol-4-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
5-[[6-chloro-5-[4-(1,3-thiazol-4-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 461.93 g/mol, XLogP of 6.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-[4-(1,3-thiazol-4-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 70903163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).