(2-oxochromen-7-yl) 2-carbamimidoylsulfanylacetate

C12H10N2O4S — CID 5014510

IUPAC(2-oxochromen-7-yl) 2-carbamimidoylsulfanylacetate
SMILES[H]/N=C(\N)SCC(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C12H10N2O4S/c13-12(14)19-6-11(16)17-8-3-1-7-2-4-10(15)18-9(7)5-8/h1-5H,6H2,(H3,13,14)
InChIKeyFZXYNPIBRFUQIK-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.33
Rot. Bonds3

About (2-oxochromen-7-yl) 2-carbamimidoylsulfanylacetate

(2-oxochromen-7-yl) 2-carbamimidoylsulfanylacetate (PubChem CID 5014510) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 2-carbamimidoylsulfanylacetate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 2-carbamimidoylsulfanylacetate
PubChem CID5014510
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Name(2-oxochromen-7-yl) 2-carbamimidoylsulfanylacetate
SMILES[H]/N=C(\N)SCC(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C12H10N2O4S/c13-12(14)19-6-11(16)17-8-3-1-7-2-4-10(15)18-9(7)5-8/h1-5H,6H2,(H3,13,14)
InChIKeyFZXYNPIBRFUQIK-UHFFFAOYSA-N
XLogP1.33
TPSA106.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) 2-carbamimidoylsulfanylacetate?
The IUPAC name of (2-oxochromen-7-yl) 2-carbamimidoylsulfanylacetate (CID 5014510) is (2-oxochromen-7-yl) 2-carbamimidoylsulfanylacetate.
What is the SMILES notation for (2-oxochromen-7-yl) 2-carbamimidoylsulfanylacetate?
The canonical SMILES for (2-oxochromen-7-yl) 2-carbamimidoylsulfanylacetate is [H]/N=C(\N)SCC(=O)Oc1ccc2ccc(=O)oc2c1.
What is the InChIKey of (2-oxochromen-7-yl) 2-carbamimidoylsulfanylacetate?
The InChIKey is FZXYNPIBRFUQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S/c13-12(14)19-6-11(16)17-8-3-1-7-2-4-10(15)18-9(7)5-8/h1-5H,6H2,(H3,13,14).
What are the key properties of (2-oxochromen-7-yl) 2-carbamimidoylsulfanylacetate?
(2-oxochromen-7-yl) 2-carbamimidoylsulfanylacetate has a molecular weight of 278.29 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 2-carbamimidoylsulfanylacetate is sourced from PubChem (CID 5014510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).