ethyl 3-amino-2-[4-[(4-methylphenyl)carbamoyl]thiadiazol-5-yl]-3-oxopropanoate

C15H16N4O4S — CID 4106646

IUPACethyl 3-amino-2-[4-[(4-methylphenyl)carbamoyl]thiadiazol-5-yl]-3-oxopropanoate
SMILESCCOC(=O)C(C(N)=O)c1snnc1C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C15H16N4O4S/c1-3-23-15(22)10(13(16)20)12-11(18-19-24-12)14(21)17-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3,(H2,16,20)(H,17,21)
InChIKeyPTFZUAFKRKGJRY-UHFFFAOYSA-N
MW348.38 g/mol
LogP1.23
Rot. Bonds6

About ethyl 3-amino-2-[4-[(4-methylphenyl)carbamoyl]thiadiazol-5-yl]-3-oxopropanoate

ethyl 3-amino-2-[4-[(4-methylphenyl)carbamoyl]thiadiazol-5-yl]-3-oxopropanoate (PubChem CID 4106646) has the molecular formula C15H16N4O4S and a molecular weight of 348.38 g/mol. Its IUPAC name is ethyl 3-amino-2-[4-[(4-methylphenyl)carbamoyl]thiadiazol-5-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-amino-2-[4-[(4-methylphenyl)carbamoyl]thiadiazol-5-yl]-3-oxopropanoate
PubChem CID4106646
Molecular FormulaC15H16N4O4S
Molecular Weight348.38 g/mol
Exact Mass348.09
IUPAC Nameethyl 3-amino-2-[4-[(4-methylphenyl)carbamoyl]thiadiazol-5-yl]-3-oxopropanoate
SMILESCCOC(=O)C(C(N)=O)c1snnc1C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C15H16N4O4S/c1-3-23-15(22)10(13(16)20)12-11(18-19-24-12)14(21)17-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3,(H2,16,20)(H,17,21)
InChIKeyPTFZUAFKRKGJRY-UHFFFAOYSA-N
XLogP1.23
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.23
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[4-[(4-methylphenyl)carbamoyl]thiadiazol-5-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-amino-2-[4-[(4-methylphenyl)carbamoyl]thiadiazol-5-yl]-3-oxopropanoate (CID 4106646) is ethyl 3-amino-2-[4-[(4-methylphenyl)carbamoyl]thiadiazol-5-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-amino-2-[4-[(4-methylphenyl)carbamoyl]thiadiazol-5-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-amino-2-[4-[(4-methylphenyl)carbamoyl]thiadiazol-5-yl]-3-oxopropanoate is CCOC(=O)C(C(N)=O)c1snnc1C(=O)Nc1ccc(C)cc1.
What is the InChIKey of ethyl 3-amino-2-[4-[(4-methylphenyl)carbamoyl]thiadiazol-5-yl]-3-oxopropanoate?
The InChIKey is PTFZUAFKRKGJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S/c1-3-23-15(22)10(13(16)20)12-11(18-19-24-12)14(21)17-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3,(H2,16,20)(H,17,21).
What are the key properties of ethyl 3-amino-2-[4-[(4-methylphenyl)carbamoyl]thiadiazol-5-yl]-3-oxopropanoate?
ethyl 3-amino-2-[4-[(4-methylphenyl)carbamoyl]thiadiazol-5-yl]-3-oxopropanoate has a molecular weight of 348.38 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-[4-[(4-methylphenyl)carbamoyl]thiadiazol-5-yl]-3-oxopropanoate is sourced from PubChem (CID 4106646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).