ethyl N-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate

C17H17N3O5S2 — CID 43037056

About ethyl N-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate

ethyl N-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate (PubChem CID 43037056) has the molecular formula C17H17N3O5S2 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl N-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate
• PubChem CID: 43037056
• Molecular Formula: C17H17N3O5S2
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.06
• IUPAC Name: ethyl N-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate
• SMILES: CCOC(=O)Nc1ccc2c(CSc3nnc(CSC)o3)cc(=O)oc2c1
• InChI: InChI=1S/C17H17N3O5S2/c1-3-23-16(22)18-11-4-5-12-10(6-15(21)24-13(12)7-11)8-27-17-20-19-14(25-17)9-26-2/h4-7H,3,8-9H2,1-2H3,(H,18,22)
• InChIKey: CEDKSVSIBUFNAG-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate?

The IUPAC name of ethyl N-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate (CID 43037056) is ethyl N-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate.

What is the SMILES notation for ethyl N-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate?

The canonical SMILES for ethyl N-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate is CCOC(=O)Nc1ccc2c(CSc3nnc(CSC)o3)cc(=O)oc2c1.

What is the InChIKey of ethyl N-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate?

The InChIKey is CEDKSVSIBUFNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S2/c1-3-23-16(22)18-11-4-5-12-10(6-15(21)24-13(12)7-11)8-27-17-20-19-14(25-17)9-26-2/h4-7H,3,8-9H2,1-2H3,(H,18,22).

What are the key properties of ethyl N-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate?

ethyl N-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate has a molecular weight of 407.47 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate is sourced from PubChem (CID 43037056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).