(1,2-dimethylbenzimidazol-5-yl)methyl 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]acetate

C23H22FN3O2S — CID 158342969

IUPAC(1,2-dimethylbenzimidazol-5-yl)methyl 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]acetate
SMILESCc1cc(F)ccc1-c1nc(C)c(CC(=O)OCc2ccc3c(c2)nc(C)n3C)s1
InChIInChI=1S/C23H22FN3O2S/c1-13-9-17(24)6-7-18(13)23-25-14(2)21(30-23)11-22(28)29-12-16-5-8-20-19(10-16)26-15(3)27(20)4/h5-10H,11-12H2,1-4H3
InChIKeyGRJMLLUUCDZAGJ-UHFFFAOYSA-N
MW423.51 g/mol
LogP5.05
Rot. Bonds5

About (1,2-dimethylbenzimidazol-5-yl)methyl 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]acetate

(1,2-dimethylbenzimidazol-5-yl)methyl 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]acetate (PubChem CID 158342969) has the molecular formula C23H22FN3O2S and a molecular weight of 423.51 g/mol. Its IUPAC name is (1,2-dimethylbenzimidazol-5-yl)methyl 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]acetate.

Molecular Properties

Compound Name(1,2-dimethylbenzimidazol-5-yl)methyl 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]acetate
PubChem CID158342969
Molecular FormulaC23H22FN3O2S
Molecular Weight423.51 g/mol
Exact Mass423.14
IUPAC Name(1,2-dimethylbenzimidazol-5-yl)methyl 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]acetate
SMILESCc1cc(F)ccc1-c1nc(C)c(CC(=O)OCc2ccc3c(c2)nc(C)n3C)s1
InChIInChI=1S/C23H22FN3O2S/c1-13-9-17(24)6-7-18(13)23-25-14(2)21(30-23)11-22(28)29-12-16-5-8-20-19(10-16)26-15(3)27(20)4/h5-10H,11-12H2,1-4H3
InChIKeyGRJMLLUUCDZAGJ-UHFFFAOYSA-N
XLogP5.05
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1,2-dimethylbenzimidazol-5-yl)methyl 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]acetate?
The IUPAC name of (1,2-dimethylbenzimidazol-5-yl)methyl 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]acetate (CID 158342969) is (1,2-dimethylbenzimidazol-5-yl)methyl 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]acetate.
What is the SMILES notation for (1,2-dimethylbenzimidazol-5-yl)methyl 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]acetate?
The canonical SMILES for (1,2-dimethylbenzimidazol-5-yl)methyl 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]acetate is Cc1cc(F)ccc1-c1nc(C)c(CC(=O)OCc2ccc3c(c2)nc(C)n3C)s1.
What is the InChIKey of (1,2-dimethylbenzimidazol-5-yl)methyl 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]acetate?
The InChIKey is GRJMLLUUCDZAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2S/c1-13-9-17(24)6-7-18(13)23-25-14(2)21(30-23)11-22(28)29-12-16-5-8-20-19(10-16)26-15(3)27(20)4/h5-10H,11-12H2,1-4H3.
What are the key properties of (1,2-dimethylbenzimidazol-5-yl)methyl 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]acetate?
(1,2-dimethylbenzimidazol-5-yl)methyl 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]acetate has a molecular weight of 423.51 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dimethylbenzimidazol-5-yl)methyl 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]acetate is sourced from PubChem (CID 158342969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).