ethyl 2-amino-3-[2-[(3-fluorobenzoyl)amino]-4-methyl-1,3-thiazol-5-yl]-3-oxopropanoate

C16H16FN3O4S — CID 89313136

IUPACethyl 2-amino-3-[2-[(3-fluorobenzoyl)amino]-4-methyl-1,3-thiazol-5-yl]-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)c1sc(NC(=O)c2cccc(F)c2)nc1C
InChIInChI=1S/C16H16FN3O4S/c1-3-24-15(23)11(18)12(21)13-8(2)19-16(25-13)20-14(22)9-5-4-6-10(17)7-9/h4-7,11H,3,18H2,1-2H3,(H,19,20,22)
InChIKeyBHTCBIPVCQTOFG-UHFFFAOYSA-N
MW365.39 g/mol
LogP1.92
Rot. Bonds6

About ethyl 2-amino-3-[2-[(3-fluorobenzoyl)amino]-4-methyl-1,3-thiazol-5-yl]-3-oxopropanoate

ethyl 2-amino-3-[2-[(3-fluorobenzoyl)amino]-4-methyl-1,3-thiazol-5-yl]-3-oxopropanoate (PubChem CID 89313136) has the molecular formula C16H16FN3O4S and a molecular weight of 365.39 g/mol. Its IUPAC name is ethyl 2-amino-3-[2-[(3-fluorobenzoyl)amino]-4-methyl-1,3-thiazol-5-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[2-[(3-fluorobenzoyl)amino]-4-methyl-1,3-thiazol-5-yl]-3-oxopropanoate
PubChem CID89313136
Molecular FormulaC16H16FN3O4S
Molecular Weight365.39 g/mol
Exact Mass365.08
IUPAC Nameethyl 2-amino-3-[2-[(3-fluorobenzoyl)amino]-4-methyl-1,3-thiazol-5-yl]-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)c1sc(NC(=O)c2cccc(F)c2)nc1C
InChIInChI=1S/C16H16FN3O4S/c1-3-24-15(23)11(18)12(21)13-8(2)19-16(25-13)20-14(22)9-5-4-6-10(17)7-9/h4-7,11H,3,18H2,1-2H3,(H,19,20,22)
InChIKeyBHTCBIPVCQTOFG-UHFFFAOYSA-N
XLogP1.92
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-[(3-fluorobenzoyl)amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetate
CID 3193169
2-[(3-fluorobenzoyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 94970466
2-[(3-fluorobenzoyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 94970334
N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-fluorobenzamide
CID 3914238
N-(6-butoxy-1,3-benzothiazol-2-yl)-3-fluorobenzamide
CID 19220346
3-(18F)fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)(18F)benzamide
CID 46224235
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-3-fluorobenzamide
CID 8918479
propan-2-yl 4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 110441431
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-fluorobenzamide
CID 7747528
N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-3-fluorobenzamide
CID 53269170
4-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-thiazole-5-carboxylic acid
CID 87633596
ethyl 2-[[3-(cyclopropylsulfamoyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 18227741

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[2-[(3-fluorobenzoyl)amino]-4-methyl-1,3-thiazol-5-yl]-3-oxopropanoate?
The IUPAC name of ethyl 2-amino-3-[2-[(3-fluorobenzoyl)amino]-4-methyl-1,3-thiazol-5-yl]-3-oxopropanoate (CID 89313136) is ethyl 2-amino-3-[2-[(3-fluorobenzoyl)amino]-4-methyl-1,3-thiazol-5-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-amino-3-[2-[(3-fluorobenzoyl)amino]-4-methyl-1,3-thiazol-5-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 2-amino-3-[2-[(3-fluorobenzoyl)amino]-4-methyl-1,3-thiazol-5-yl]-3-oxopropanoate is CCOC(=O)C(N)C(=O)c1sc(NC(=O)c2cccc(F)c2)nc1C.
What is the InChIKey of ethyl 2-amino-3-[2-[(3-fluorobenzoyl)amino]-4-methyl-1,3-thiazol-5-yl]-3-oxopropanoate?
The InChIKey is BHTCBIPVCQTOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O4S/c1-3-24-15(23)11(18)12(21)13-8(2)19-16(25-13)20-14(22)9-5-4-6-10(17)7-9/h4-7,11H,3,18H2,1-2H3,(H,19,20,22).
What are the key properties of ethyl 2-amino-3-[2-[(3-fluorobenzoyl)amino]-4-methyl-1,3-thiazol-5-yl]-3-oxopropanoate?
ethyl 2-amino-3-[2-[(3-fluorobenzoyl)amino]-4-methyl-1,3-thiazol-5-yl]-3-oxopropanoate has a molecular weight of 365.39 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[2-[(3-fluorobenzoyl)amino]-4-methyl-1,3-thiazol-5-yl]-3-oxopropanoate is sourced from PubChem (CID 89313136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).