ethyl 2-[(4-fluorophenyl)methyl-[4-(methylsulfonylmethyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C23H23FN2O5S2 — CID 55372579

IUPACethyl 2-[(4-fluorophenyl)methyl-[4-(methylsulfonylmethyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccc(F)cc2)C(=O)c2ccc(CS(C)(=O)=O)cc2)nc1C
InChIInChI=1S/C23H23FN2O5S2/c1-4-31-22(28)20-15(2)25-23(32-20)26(13-16-7-11-19(24)12-8-16)21(27)18-9-5-17(6-10-18)14-33(3,29)30/h5-12H,4,13-14H2,1-3H3
InChIKeyZDBMOLYXBLJOHF-UHFFFAOYSA-N
MW490.58 g/mol
LogP4.16
Rot. Bonds8

About ethyl 2-[(4-fluorophenyl)methyl-[4-(methylsulfonylmethyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(4-fluorophenyl)methyl-[4-(methylsulfonylmethyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55372579) has the molecular formula C23H23FN2O5S2 and a molecular weight of 490.58 g/mol. Its IUPAC name is ethyl 2-[(4-fluorophenyl)methyl-[4-(methylsulfonylmethyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-fluorophenyl)methyl-[4-(methylsulfonylmethyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55372579
Molecular FormulaC23H23FN2O5S2
Molecular Weight490.58 g/mol
Exact Mass490.10
IUPAC Nameethyl 2-[(4-fluorophenyl)methyl-[4-(methylsulfonylmethyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccc(F)cc2)C(=O)c2ccc(CS(C)(=O)=O)cc2)nc1C
InChIInChI=1S/C23H23FN2O5S2/c1-4-31-22(28)20-15(2)25-23(32-20)26(13-16-7-11-19(24)12-8-16)21(27)18-9-5-17(6-10-18)14-33(3,29)30/h5-12H,4,13-14H2,1-3H3
InChIKeyZDBMOLYXBLJOHF-UHFFFAOYSA-N
XLogP4.16
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[(4-fluorophenyl)methyl-[4-(methoxymethyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55372577
ethyl 2-[(4-fluorophenyl)methyl-(5-methylfuran-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55372621
ethyl 2-[(3-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 18287382
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-[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55633659
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-[2-(1,2,4-triazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 112816272
ethyl 2-[(4-fluorophenyl)methyl-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55508172
ethyl 2-[[4-(difluoromethylsulfonyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55477841
ethyl 2-[benzyl-(5-methylpyrazine-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 51484701
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-(2-fluorobenzoyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2511357

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-fluorophenyl)methyl-[4-(methylsulfonylmethyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(4-fluorophenyl)methyl-[4-(methylsulfonylmethyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 55372579) is ethyl 2-[(4-fluorophenyl)methyl-[4-(methylsulfonylmethyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(4-fluorophenyl)methyl-[4-(methylsulfonylmethyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(4-fluorophenyl)methyl-[4-(methylsulfonylmethyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N(Cc2ccc(F)cc2)C(=O)c2ccc(CS(C)(=O)=O)cc2)nc1C.
What is the InChIKey of ethyl 2-[(4-fluorophenyl)methyl-[4-(methylsulfonylmethyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is ZDBMOLYXBLJOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O5S2/c1-4-31-22(28)20-15(2)25-23(32-20)26(13-16-7-11-19(24)12-8-16)21(27)18-9-5-17(6-10-18)14-33(3,29)30/h5-12H,4,13-14H2,1-3H3.
What are the key properties of ethyl 2-[(4-fluorophenyl)methyl-[4-(methylsulfonylmethyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(4-fluorophenyl)methyl-[4-(methylsulfonylmethyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 490.58 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-fluorophenyl)methyl-[4-(methylsulfonylmethyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55372579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).