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

C23H22FN3O3S — CID 159708533

IUPAC(1,2-dimethylbenzimidazol-5-yl)methyl 2-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetate
SMILESCOc1cc(F)ccc1-c1nc(C)c(CC(=O)OCc2ccc3c(c2)nc(C)n3C)s1
InChIInChI=1S/C23H22FN3O3S/c1-13-21(31-23(25-13)17-7-6-16(24)10-20(17)29-4)11-22(28)30-12-15-5-8-19-18(9-15)26-14(2)27(19)3/h5-10H,11-12H2,1-4H3
InChIKeyMYNNIXKPTIIKTD-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.75
Rot. Bonds6

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

(1,2-dimethylbenzimidazol-5-yl)methyl 2-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetate (PubChem CID 159708533) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 g/mol. Its IUPAC name is (1,2-dimethylbenzimidazol-5-yl)methyl 2-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetate.

Molecular Properties

Compound Name(1,2-dimethylbenzimidazol-5-yl)methyl 2-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetate
PubChem CID159708533
Molecular FormulaC23H22FN3O3S
Molecular Weight439.51 g/mol
Exact Mass439.14
IUPAC Name(1,2-dimethylbenzimidazol-5-yl)methyl 2-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetate
SMILESCOc1cc(F)ccc1-c1nc(C)c(CC(=O)OCc2ccc3c(c2)nc(C)n3C)s1
InChIInChI=1S/C23H22FN3O3S/c1-13-21(31-23(25-13)17-7-6-16(24)10-20(17)29-4)11-22(28)30-12-15-5-8-19-18(9-15)26-14(2)27(19)3/h5-10H,11-12H2,1-4H3
InChIKeyMYNNIXKPTIIKTD-UHFFFAOYSA-N
XLogP4.75
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-methoxyphenyl)-N-(2-(2-methyl-5-(trifluoromethyl)-1H-benzo[d]imidazol-1-yl)ethyl)thiazol-2-amine
CID 42601037
Ethyl 2-methyl-1-(4-phenylthiazol-2-yl)-1H-benzimidazole-6-carboxylate
CID 68562557
Ethyl 2-({[4-(difluoromethoxy)phenyl]methyl}sulfanyl)-1-(3-ethoxypropyl)-1H-1,3-benzodiazole-5-carboxylate
CID 46101491
Ethyl 1-[(3-fluorophenyl)methyl]-2-{[(3-methoxyphenyl)methyl]sulfanyl}-1H-1,3-benzodiazole-5-carboxylate
CID 46101623
Ethyl 1-(3-ethoxypropyl)-2-{[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]sulfanyl}-1H-1,3-benzodiazole-5-carboxylate
CID 46101656
Ethyl 2-({[2-(difluoromethoxy)phenyl]methyl}sulfanyl)-1-[(3-fluorophenyl)methyl]-1H-1,3-benzodiazole-5-carboxylate
CID 46101679
Ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 46101706
Ethyl 1-benzyl-2-{[(3-fluoro-4-methoxyphenyl)methyl]sulfanyl}-1H-1,3-benzodiazole-5-carboxylate
CID 46101713
Ethyl 1-(3-ethoxypropyl)-2-{[(3-fluoro-4-methoxyphenyl)methyl]sulfanyl}-1H-1,3-benzodiazole-5-carboxylate
CID 46101719
Ethyl 1-(3-ethoxypropyl)-2-({[4-methoxy-3-(trifluoromethyl)phenyl]methyl}sulfanyl)-1H-1,3-benzodiazole-5-carboxylate
CID 46101724
Ethyl 2-{[(2-methoxyphenyl)methyl]sulfanyl}-1-{[4-(trifluoromethyl)phenyl]methyl}-1H-1,3-benzodiazole-5-carboxylate
CID 46101804
Ethyl 1-[(3-fluorophenyl)methyl]-2-{[(2-methoxyphenyl)methyl]sulfanyl}-1H-1,3-benzodiazole-5-carboxylate
CID 46101808

Frequently Asked Questions

What is the IUPAC name of (1,2-dimethylbenzimidazol-5-yl)methyl 2-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetate?
The IUPAC name of (1,2-dimethylbenzimidazol-5-yl)methyl 2-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetate (CID 159708533) is (1,2-dimethylbenzimidazol-5-yl)methyl 2-[2-(4-fluoro-2-methoxyphenyl)-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-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetate?
The canonical SMILES for (1,2-dimethylbenzimidazol-5-yl)methyl 2-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetate is COc1cc(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-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetate?
The InChIKey is MYNNIXKPTIIKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-13-21(31-23(25-13)17-7-6-16(24)10-20(17)29-4)11-22(28)30-12-15-5-8-19-18(9-15)26-14(2)27(19)3/h5-10H,11-12H2,1-4H3.
What are the key properties of (1,2-dimethylbenzimidazol-5-yl)methyl 2-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetate?
(1,2-dimethylbenzimidazol-5-yl)methyl 2-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetate has a molecular weight of 439.51 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dimethylbenzimidazol-5-yl)methyl 2-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetate is sourced from PubChem (CID 159708533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).