[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate

C16H18N4O4S3 — CID 2553935

About [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate

[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate (PubChem CID 2553935) has the molecular formula C16H18N4O4S3 and a molecular weight of 426.55 g/mol. Its IUPAC name is [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate.

Molecular Properties

• Compound Name: [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
• PubChem CID: 2553935
• Molecular Formula: C16H18N4O4S3
• Molecular Weight: 426.55 g/mol
• Exact Mass: 426.05
• IUPAC Name: [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
• SMILES: CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc(-n2nc(SC)sc2=S)cc1
• InChI: InChI=1S/C16H18N4O4S3/c1-4-17-14(23)18-12(21)9(2)24-13(22)10-5-7-11(8-6-10)20-16(25)27-15(19-20)26-3/h5-9H,4H2,1-3H3,(H2,17,18,21,23)/t9-/m1/s1
• InChIKey: BLEFSYKFTMEOBE-SECBINFHSA-N
• XLogP: 2.78
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.55
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate?

The IUPAC name of [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate (CID 2553935) is [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate.

What is the SMILES notation for [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate?

The canonical SMILES for [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate is CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc(-n2nc(SC)sc2=S)cc1.

What is the InChIKey of [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate?

The InChIKey is BLEFSYKFTMEOBE-SECBINFHSA-N. The full InChI is InChI=1S/C16H18N4O4S3/c1-4-17-14(23)18-12(21)9(2)24-13(22)10-5-7-11(8-6-10)20-16(25)27-15(19-20)26-3/h5-9H,4H2,1-3H3,(H2,17,18,21,23)/t9-/m1/s1.

What are the key properties of [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate?

[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate has a molecular weight of 426.55 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate is sourced from PubChem (CID 2553935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).