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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Related Compounds

diethyl 2-[(4-methylphenyl)carbamoyl]propanedioate
CID 135030041
ethyl 4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 847566
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
5-(3,4-dichlorophenyl)sulfinyl-N-(4-methylphenyl)thiadiazole-4-carboxamide
CID 170103512
diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate
CID 3495215
5-methyl-N-(4-methylphenyl)-4-propylthiophene-2-carboxamide
CID 7899856
2-ethoxyethyl N-(4-methylphenyl)carbamate
CID 4614670
butane;methyl N-(4-methylphenyl)carbamate
CID 155739087
N-(4-amino-3-methylphenyl)-4-propylthiadiazole-5-carboxamide
CID 65206399
N-[4-(6-ethoxypyridazin-3-yl)phenyl]-4-methylbenzamide
CID 7593660
diethyl 2-[(4-methylbenzoyl)amino]propanedioate
CID 17447783
3-chloro-6-(ethylamino)-N-(4-methylphenyl)pyridine-2-carboxamide
CID 62165390

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).