4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylchromen-2-one

C19H15NO2S2 — CID 7613994

IUPAC4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylchromen-2-one
SMILESCc1ccc2c(CSC3=Nc4ccccc4CS3)cc(=O)oc2c1
InChIInChI=1S/C19H15NO2S2/c1-12-6-7-15-14(9-18(21)22-17(15)8-12)11-24-19-20-16-5-3-2-4-13(16)10-23-19/h2-9H,10-11H2,1H3
InChIKeyKUFGDPQFYXLGGZ-UHFFFAOYSA-N
MW353.47 g/mol
LogP5.27
Rot. Bonds2

About 4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylchromen-2-one

4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylchromen-2-one (PubChem CID 7613994) has the molecular formula C19H15NO2S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylchromen-2-one.

Molecular Properties

Compound Name4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylchromen-2-one
PubChem CID7613994
Molecular FormulaC19H15NO2S2
Molecular Weight353.47 g/mol
Exact Mass353.05
IUPAC Name4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylchromen-2-one
SMILESCc1ccc2c(CSC3=Nc4ccccc4CS3)cc(=O)oc2c1
InChIInChI=1S/C19H15NO2S2/c1-12-6-7-15-14(9-18(21)22-17(15)8-12)11-24-19-20-16-5-3-2-4-13(16)10-23-19/h2-9H,10-11H2,1H3
InChIKeyKUFGDPQFYXLGGZ-UHFFFAOYSA-N
XLogP5.27
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.47
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylchromen-2-one?
The IUPAC name of 4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylchromen-2-one (CID 7613994) is 4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylchromen-2-one.
What is the SMILES notation for 4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylchromen-2-one?
The canonical SMILES for 4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylchromen-2-one is Cc1ccc2c(CSC3=Nc4ccccc4CS3)cc(=O)oc2c1.
What is the InChIKey of 4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylchromen-2-one?
The InChIKey is KUFGDPQFYXLGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO2S2/c1-12-6-7-15-14(9-18(21)22-17(15)8-12)11-24-19-20-16-5-3-2-4-13(16)10-23-19/h2-9H,10-11H2,1H3.
What are the key properties of 4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylchromen-2-one?
4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylchromen-2-one has a molecular weight of 353.47 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylchromen-2-one is sourced from PubChem (CID 7613994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).