2-[5,6-difluoro-1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1,3-benzothiazole

C23H17F2N3OS — CID 176905378

IUPAC2-[5,6-difluoro-1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1,3-benzothiazole
SMILESCc1ccc(OCCn2c(-c3nc4ccccc4s3)nc3cc(F)c(F)cc32)cc1
InChIInChI=1S/C23H17F2N3OS/c1-14-6-8-15(9-7-14)29-11-10-28-20-13-17(25)16(24)12-19(20)26-22(28)23-27-18-4-2-3-5-21(18)30-23/h2-9,12-13H,10-11H2,1H3
InChIKeyNGEQUNYBILPCRJ-UHFFFAOYSA-N
MW421.47 g/mol
LogP5.98
Rot. Bonds5

About 2-[5,6-difluoro-1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1,3-benzothiazole

2-[5,6-difluoro-1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1,3-benzothiazole (PubChem CID 176905378) has the molecular formula C23H17F2N3OS and a molecular weight of 421.47 g/mol. Its IUPAC name is 2-[5,6-difluoro-1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[5,6-difluoro-1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1,3-benzothiazole
PubChem CID176905378
Molecular FormulaC23H17F2N3OS
Molecular Weight421.47 g/mol
Exact Mass421.11
IUPAC Name2-[5,6-difluoro-1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1,3-benzothiazole
SMILESCc1ccc(OCCn2c(-c3nc4ccccc4s3)nc3cc(F)c(F)cc32)cc1
InChIInChI=1S/C23H17F2N3OS/c1-14-6-8-15(9-7-14)29-11-10-28-20-13-17(25)16(24)12-19(20)26-22(28)23-27-18-4-2-3-5-21(18)30-23/h2-9,12-13H,10-11H2,1H3
InChIKeyNGEQUNYBILPCRJ-UHFFFAOYSA-N
XLogP5.98
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.47
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[5,6-difluoro-1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-Methylphenoxy)ethyl]-2-(2-phenoxyethylsulfanyl)benzimidazole
CID 3114779
4-(4-methoxyphenyl)-N-[1-(1-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine
CID 24789400
2-{1-[4-(4-Methoxy-phenyl)-thiazol-2-yl]-pyrrolidin-2-yl}-1-propyl-1H-benzoimidazole
CID 24789415
2-[(E)-2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-1,3-benzothiazole;hydrochloride
CID 49860341
2-[(E)-2-[4-(4-imidazol-1-ylbutoxy)phenyl]ethenyl]-1,3-benzothiazole;hydrate;hydrochloride
CID 49860345
N,N-diethyl-2-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)ethanamine;hydrochloride
CID 56683749
N'-[1-[2-(dimethylamino)ethyl]-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride
CID 62706595
1-Benzyl-2-[4-[2-(2-methylbenzimidazol-1-yl)ethoxy]phenyl]benzimidazole
CID 90644533
N-[(Z)-(4-methoxyphenyl)methylideneamino]-4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-amine
CID 162673657
(E)-5-Fluoro-2-(3-((4-(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)phenoxy)methyl)styryl)benzo[d]thiazole
CID 9848518
1-[2-(4-Methylphenoxy)ethyl]-2-methylsulfanylbenzimidazole
CID 749287
5-(1H-benzimidazol-2-yl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazole
CID 6089564

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-difluoro-1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[5,6-difluoro-1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1,3-benzothiazole (CID 176905378) is 2-[5,6-difluoro-1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[5,6-difluoro-1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[5,6-difluoro-1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1,3-benzothiazole is Cc1ccc(OCCn2c(-c3nc4ccccc4s3)nc3cc(F)c(F)cc32)cc1.
What is the InChIKey of 2-[5,6-difluoro-1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1,3-benzothiazole?
The InChIKey is NGEQUNYBILPCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3OS/c1-14-6-8-15(9-7-14)29-11-10-28-20-13-17(25)16(24)12-19(20)26-22(28)23-27-18-4-2-3-5-21(18)30-23/h2-9,12-13H,10-11H2,1H3.
What are the key properties of 2-[5,6-difluoro-1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1,3-benzothiazole?
2-[5,6-difluoro-1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1,3-benzothiazole has a molecular weight of 421.47 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-difluoro-1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 176905378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).