ethyl 2-[[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]benzoate

C25H21FN2O4S2 — CID 22911825

IUPACethyl 2-[[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C25H21FN2O4S2/c1-3-32-24(29)20-6-4-5-7-21(20)27-25-28-22(16-8-12-18(26)13-9-16)23(33-25)17-10-14-19(15-11-17)34(2,30)31/h4-15H,3H2,1-2H3,(H,27,28)
InChIKeyFZQGNYMKUAABAU-UHFFFAOYSA-N
MW496.59 g/mol
LogP5.94
Rot. Bonds7

About ethyl 2-[[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]benzoate

ethyl 2-[[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]benzoate (PubChem CID 22911825) has the molecular formula C25H21FN2O4S2 and a molecular weight of 496.59 g/mol. Its IUPAC name is ethyl 2-[[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]benzoate
PubChem CID22911825
Molecular FormulaC25H21FN2O4S2
Molecular Weight496.59 g/mol
Exact Mass496.09
IUPAC Nameethyl 2-[[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C25H21FN2O4S2/c1-3-32-24(29)20-6-4-5-7-21(20)27-25-28-22(16-8-12-18(26)13-9-16)23(33-25)17-10-14-19(15-11-17)34(2,30)31/h4-15H,3H2,1-2H3,(H,27,28)
InChIKeyFZQGNYMKUAABAU-UHFFFAOYSA-N
XLogP5.94
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine
CID 54029220
N-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine;ethane
CID 142982468
2-ethyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
CID 22911810
5-(4-fluorophenyl)-2-methylsulfonyl-4-(4-methylsulfonylphenyl)-1,3-thiazole
CID 54150112
ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate
CID 169398981
2-(fluoromethylsulfonyl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
CID 70204757
4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,3-thiazole
CID 10157862
ethyl 2-anilino-4-(4-fluorophenyl)pyrimidine-5-carboxylate
CID 12690152
2-[2-(2-fluoroanilino)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetate
CID 7318710
ethyl 2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 121041079
(3-fluorophenyl)-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methanone
CID 54198431
(3-bromophenyl)-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methanone
CID 70204829

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]benzoate (CID 22911825) is ethyl 2-[[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1.
What is the InChIKey of ethyl 2-[[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]benzoate?
The InChIKey is FZQGNYMKUAABAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O4S2/c1-3-32-24(29)20-6-4-5-7-21(20)27-25-28-22(16-8-12-18(26)13-9-16)23(33-25)17-10-14-19(15-11-17)34(2,30)31/h4-15H,3H2,1-2H3,(H,27,28).
What are the key properties of ethyl 2-[[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]benzoate?
ethyl 2-[[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]benzoate has a molecular weight of 496.59 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]benzoate is sourced from PubChem (CID 22911825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).