ethyl 2-[(4-fluorophenyl)methyl-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C24H23FN4O4S — CID 55508172

IUPACethyl 2-[(4-fluorophenyl)methyl-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccc(F)cc2)C(=O)Cn2c(=O)n(C)c3ccccc32)nc1C
InChIInChI=1S/C24H23FN4O4S/c1-4-33-22(31)21-15(2)26-23(34-21)29(13-16-9-11-17(25)12-10-16)20(30)14-28-19-8-6-5-7-18(19)27(3)24(28)32/h5-12H,4,13-14H2,1-3H3
InChIKeyYRJSIXIEWWNXND-UHFFFAOYSA-N
MW482.54 g/mol
LogP3.65
Rot. Bonds7

About ethyl 2-[(4-fluorophenyl)methyl-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(4-fluorophenyl)methyl-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55508172) has the molecular formula C24H23FN4O4S and a molecular weight of 482.54 g/mol. Its IUPAC name is ethyl 2-[(4-fluorophenyl)methyl-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-fluorophenyl)methyl-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55508172
Molecular FormulaC24H23FN4O4S
Molecular Weight482.54 g/mol
Exact Mass482.14
IUPAC Nameethyl 2-[(4-fluorophenyl)methyl-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccc(F)cc2)C(=O)Cn2c(=O)n(C)c3ccccc32)nc1C
InChIInChI=1S/C24H23FN4O4S/c1-4-33-22(31)21-15(2)26-23(34-21)29(13-16-9-11-17(25)12-10-16)20(30)14-28-19-8-6-5-7-18(19)27(3)24(28)32/h5-12H,4,13-14H2,1-3H3
InChIKeyYRJSIXIEWWNXND-UHFFFAOYSA-N
XLogP3.65
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[[2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55372622
ethyl 2-[benzyl-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2368566
ethyl 2-[[2-[(E)-but-2-enoyl]oxyacetyl]-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 9080687
ethyl 2-[(4-fluorophenyl)methyl-(5-methylfuran-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55372621
ethyl 2-[benzyl-[2-(4-oxocinnolin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478263
ethyl 2-[(4-fluorophenyl)methyl-[4-(methoxymethyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55372577
ethyl 2-[benzyl-[2-(trifluoromethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55668327
ethyl 2-[(4-fluorophenyl)methyl-[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55633659
ethyl 2-[(4-fluorophenyl)methyl-(3-methyl-1,2-oxazole-5-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55389451
ethyl 2-[(4-fluorophenyl)methyl-[4-(methylsulfonylmethyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55372579
ethyl 2-[benzyl-[2-(2-fluorobenzoyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2511357
ethyl 2-[benzyl-[2-(2,6-difluorobenzoyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16523299

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-fluorophenyl)methyl-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(4-fluorophenyl)methyl-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 55508172) is ethyl 2-[(4-fluorophenyl)methyl-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(4-fluorophenyl)methyl-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(4-fluorophenyl)methyl-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N(Cc2ccc(F)cc2)C(=O)Cn2c(=O)n(C)c3ccccc32)nc1C.
What is the InChIKey of ethyl 2-[(4-fluorophenyl)methyl-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is YRJSIXIEWWNXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O4S/c1-4-33-22(31)21-15(2)26-23(34-21)29(13-16-9-11-17(25)12-10-16)20(30)14-28-19-8-6-5-7-18(19)27(3)24(28)32/h5-12H,4,13-14H2,1-3H3.
What are the key properties of ethyl 2-[(4-fluorophenyl)methyl-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(4-fluorophenyl)methyl-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 482.54 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-fluorophenyl)methyl-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55508172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).