ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(4-methoxyphenyl)acetyl]amino]acetate

C24H24FN5O6S — CID 3173375

IUPACethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(4-methoxyphenyl)acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(c1ccc(OC)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1F
InChIInChI=1S/C24H24FN5O6S/c1-3-36-17(31)12-28-23(33)20(13-8-10-14(35-2)11-9-13)30(16-7-5-4-6-15(16)25)24(34)21-18(26)19(22(27)32)29-37-21/h4-11,20H,3,12,26H2,1-2H3,(H2,27,32)(H,28,33)
InChIKeyKJPRXRTWIWVXSZ-UHFFFAOYSA-N
MW529.55 g/mol
LogP2.04
Rot. Bonds10

About ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(4-methoxyphenyl)acetyl]amino]acetate

ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(4-methoxyphenyl)acetyl]amino]acetate (PubChem CID 3173375) has the molecular formula C24H24FN5O6S and a molecular weight of 529.55 g/mol. Its IUPAC name is ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(4-methoxyphenyl)acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(4-methoxyphenyl)acetyl]amino]acetate
PubChem CID3173375
Molecular FormulaC24H24FN5O6S
Molecular Weight529.55 g/mol
Exact Mass529.14
IUPAC Nameethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(4-methoxyphenyl)acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(c1ccc(OC)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1F
InChIInChI=1S/C24H24FN5O6S/c1-3-36-17(31)12-28-23(33)20(13-8-10-14(35-2)11-9-13)30(16-7-5-4-6-15(16)25)24(34)21-18(26)19(22(27)32)29-37-21/h4-11,20H,3,12,26H2,1-2H3,(H2,27,32)(H,28,33)
InChIKeyKJPRXRTWIWVXSZ-UHFFFAOYSA-N
XLogP2.04
TPSA166.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-methoxyanilino)-2-(4-fluorophenyl)acetyl]amino]acetate
CID 3177441
ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate
CID 40624372
ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-ethylanilino)-2-(4-hydroxyphenyl)acetyl]amino]acetate
CID 40648862
4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40664792
ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-(4-fluorophenyl)acetyl]amino]acetate
CID 40624270
4-amino-5-N-(2-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3188883
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2,3-dimethylanilino)-2-(4-hydroxyphenyl)acetyl]amino]acetate
CID 3177626
4-amino-5-N-(2-fluorophenyl)-5-N-[(1S)-2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 25311914
4-amino-5-N-(2-fluorophenyl)-5-N-[(1R)-2-[(4-methoxyphenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 98096254
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)anilino)-2-[4-(dimethylamino)phenyl]acetyl]amino]acetate
CID 3185385
4-amino-5-N-[(1S)-1-[4-(dimethylamino)phenyl]-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40587182
4-amino-5-N-[1-(4-methoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3173398

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(4-methoxyphenyl)acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(4-methoxyphenyl)acetyl]amino]acetate (CID 3173375) is ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(4-methoxyphenyl)acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(4-methoxyphenyl)acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(4-methoxyphenyl)acetyl]amino]acetate is CCOC(=O)CNC(=O)C(c1ccc(OC)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1F.
What is the InChIKey of ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(4-methoxyphenyl)acetyl]amino]acetate?
The InChIKey is KJPRXRTWIWVXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O6S/c1-3-36-17(31)12-28-23(33)20(13-8-10-14(35-2)11-9-13)30(16-7-5-4-6-15(16)25)24(34)21-18(26)19(22(27)32)29-37-21/h4-11,20H,3,12,26H2,1-2H3,(H2,27,32)(H,28,33).
What are the key properties of ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(4-methoxyphenyl)acetyl]amino]acetate?
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(4-methoxyphenyl)acetyl]amino]acetate has a molecular weight of 529.55 g/mol, XLogP of 2.04, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(4-methoxyphenyl)acetyl]amino]acetate is sourced from PubChem (CID 3173375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).