(2-oxobenzo[g][1,3]benzoxathiol-5-yl) N-phenylcarbamate

C18H11NO4S — CID 13015661

IUPAC(2-oxobenzo[g][1,3]benzoxathiol-5-yl) N-phenylcarbamate
SMILESO=C(Nc1ccccc1)Oc1cc2sc(=O)oc2c2ccccc12
InChIInChI=1S/C18H11NO4S/c20-17(19-11-6-2-1-3-7-11)22-14-10-15-16(23-18(21)24-15)13-9-5-4-8-12(13)14/h1-10H,(H,19,20)
InChIKeyNNDZBTCCTSBXIC-UHFFFAOYSA-N
MW337.36 g/mol
LogP4.62
Rot. Bonds2

About (2-oxobenzo[g][1,3]benzoxathiol-5-yl) N-phenylcarbamate

(2-oxobenzo[g][1,3]benzoxathiol-5-yl) N-phenylcarbamate (PubChem CID 13015661) has the molecular formula C18H11NO4S and a molecular weight of 337.36 g/mol. Its IUPAC name is (2-oxobenzo[g][1,3]benzoxathiol-5-yl) N-phenylcarbamate.

Molecular Properties

Compound Name(2-oxobenzo[g][1,3]benzoxathiol-5-yl) N-phenylcarbamate
PubChem CID13015661
Molecular FormulaC18H11NO4S
Molecular Weight337.36 g/mol
Exact Mass337.04
IUPAC Name(2-oxobenzo[g][1,3]benzoxathiol-5-yl) N-phenylcarbamate
SMILESO=C(Nc1ccccc1)Oc1cc2sc(=O)oc2c2ccccc12
InChIInChI=1S/C18H11NO4S/c20-17(19-11-6-2-1-3-7-11)22-14-10-15-16(23-18(21)24-15)13-9-5-4-8-12(13)14/h1-10H,(H,19,20)
InChIKeyNNDZBTCCTSBXIC-UHFFFAOYSA-N
XLogP4.62
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxobenzo[g][1,3]benzoxathiol-5-yl) N-phenylcarbamate?
The IUPAC name of (2-oxobenzo[g][1,3]benzoxathiol-5-yl) N-phenylcarbamate (CID 13015661) is (2-oxobenzo[g][1,3]benzoxathiol-5-yl) N-phenylcarbamate.
What is the SMILES notation for (2-oxobenzo[g][1,3]benzoxathiol-5-yl) N-phenylcarbamate?
The canonical SMILES for (2-oxobenzo[g][1,3]benzoxathiol-5-yl) N-phenylcarbamate is O=C(Nc1ccccc1)Oc1cc2sc(=O)oc2c2ccccc12.
What is the InChIKey of (2-oxobenzo[g][1,3]benzoxathiol-5-yl) N-phenylcarbamate?
The InChIKey is NNDZBTCCTSBXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO4S/c20-17(19-11-6-2-1-3-7-11)22-14-10-15-16(23-18(21)24-15)13-9-5-4-8-12(13)14/h1-10H,(H,19,20).
What are the key properties of (2-oxobenzo[g][1,3]benzoxathiol-5-yl) N-phenylcarbamate?
(2-oxobenzo[g][1,3]benzoxathiol-5-yl) N-phenylcarbamate has a molecular weight of 337.36 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxobenzo[g][1,3]benzoxathiol-5-yl) N-phenylcarbamate is sourced from PubChem (CID 13015661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).