1-amino-4-(4-chlorophenyl)sulfanyl-2-(5,6-dihydro-4H-1,3-oxazin-2-yl)anthracene-9,10-dione

C24H17ClN2O3S — CID 23316275

IUPAC1-amino-4-(4-chlorophenyl)sulfanyl-2-(5,6-dihydro-4H-1,3-oxazin-2-yl)anthracene-9,10-dione
SMILESNc1c(C2=NCCCO2)cc(Sc2ccc(Cl)cc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H17ClN2O3S/c25-13-6-8-14(9-7-13)31-18-12-17(24-27-10-3-11-30-24)21(26)20-19(18)22(28)15-4-1-2-5-16(15)23(20)29/h1-2,4-9,12H,3,10-11,26H2
InChIKeyIEXMYRKJFRWRDB-UHFFFAOYSA-N
MW448.93 g/mol
LogP5.02
Rot. Bonds3

About 1-amino-4-(4-chlorophenyl)sulfanyl-2-(5,6-dihydro-4H-1,3-oxazin-2-yl)anthracene-9,10-dione

1-amino-4-(4-chlorophenyl)sulfanyl-2-(5,6-dihydro-4H-1,3-oxazin-2-yl)anthracene-9,10-dione (PubChem CID 23316275) has the molecular formula C24H17ClN2O3S and a molecular weight of 448.93 g/mol. Its IUPAC name is 1-amino-4-(4-chlorophenyl)sulfanyl-2-(5,6-dihydro-4H-1,3-oxazin-2-yl)anthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-4-(4-chlorophenyl)sulfanyl-2-(5,6-dihydro-4H-1,3-oxazin-2-yl)anthracene-9,10-dione
PubChem CID23316275
Molecular FormulaC24H17ClN2O3S
Molecular Weight448.93 g/mol
Exact Mass448.06
IUPAC Name1-amino-4-(4-chlorophenyl)sulfanyl-2-(5,6-dihydro-4H-1,3-oxazin-2-yl)anthracene-9,10-dione
SMILESNc1c(C2=NCCCO2)cc(Sc2ccc(Cl)cc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H17ClN2O3S/c25-13-6-8-14(9-7-13)31-18-12-17(24-27-10-3-11-30-24)21(26)20-19(18)22(28)15-4-1-2-5-16(15)23(20)29/h1-2,4-9,12H,3,10-11,26H2
InChIKeyIEXMYRKJFRWRDB-UHFFFAOYSA-N
XLogP5.02
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.93
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(4-chlorophenyl)sulfanyl-2-(5,6-dihydro-4H-1,3-oxazin-2-yl)anthracene-9,10-dione?
The IUPAC name of 1-amino-4-(4-chlorophenyl)sulfanyl-2-(5,6-dihydro-4H-1,3-oxazin-2-yl)anthracene-9,10-dione (CID 23316275) is 1-amino-4-(4-chlorophenyl)sulfanyl-2-(5,6-dihydro-4H-1,3-oxazin-2-yl)anthracene-9,10-dione.
What is the SMILES notation for 1-amino-4-(4-chlorophenyl)sulfanyl-2-(5,6-dihydro-4H-1,3-oxazin-2-yl)anthracene-9,10-dione?
The canonical SMILES for 1-amino-4-(4-chlorophenyl)sulfanyl-2-(5,6-dihydro-4H-1,3-oxazin-2-yl)anthracene-9,10-dione is Nc1c(C2=NCCCO2)cc(Sc2ccc(Cl)cc2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-(4-chlorophenyl)sulfanyl-2-(5,6-dihydro-4H-1,3-oxazin-2-yl)anthracene-9,10-dione?
The InChIKey is IEXMYRKJFRWRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O3S/c25-13-6-8-14(9-7-13)31-18-12-17(24-27-10-3-11-30-24)21(26)20-19(18)22(28)15-4-1-2-5-16(15)23(20)29/h1-2,4-9,12H,3,10-11,26H2.
What are the key properties of 1-amino-4-(4-chlorophenyl)sulfanyl-2-(5,6-dihydro-4H-1,3-oxazin-2-yl)anthracene-9,10-dione?
1-amino-4-(4-chlorophenyl)sulfanyl-2-(5,6-dihydro-4H-1,3-oxazin-2-yl)anthracene-9,10-dione has a molecular weight of 448.93 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(4-chlorophenyl)sulfanyl-2-(5,6-dihydro-4H-1,3-oxazin-2-yl)anthracene-9,10-dione is sourced from PubChem (CID 23316275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).