2,3-dimethyl-6-(4-methylphenyl)benzo[a]phenothiazin-5-one

C25H19NOS — CID 51368466

IUPAC2,3-dimethyl-6-(4-methylphenyl)benzo[a]phenothiazin-5-one
SMILESCc1ccc(-c2c3sc4ccccc4nc-3c3cc(C)c(C)cc3c2=O)cc1
InChIInChI=1S/C25H19NOS/c1-14-8-10-17(11-9-14)22-24(27)19-13-16(3)15(2)12-18(19)23-25(22)28-21-7-5-4-6-20(21)26-23/h4-13H,1-3H3
InChIKeyBITJBCPJQFTGMS-UHFFFAOYSA-N
MW381.50 g/mol
LogP6.51
Rot. Bonds1

About 2,3-dimethyl-6-(4-methylphenyl)benzo[a]phenothiazin-5-one

2,3-dimethyl-6-(4-methylphenyl)benzo[a]phenothiazin-5-one (PubChem CID 51368466) has the molecular formula C25H19NOS and a molecular weight of 381.50 g/mol. Its IUPAC name is 2,3-dimethyl-6-(4-methylphenyl)benzo[a]phenothiazin-5-one.

Molecular Properties

Compound Name2,3-dimethyl-6-(4-methylphenyl)benzo[a]phenothiazin-5-one
PubChem CID51368466
Molecular FormulaC25H19NOS
Molecular Weight381.50 g/mol
Exact Mass381.12
IUPAC Name2,3-dimethyl-6-(4-methylphenyl)benzo[a]phenothiazin-5-one
SMILESCc1ccc(-c2c3sc4ccccc4nc-3c3cc(C)c(C)cc3c2=O)cc1
InChIInChI=1S/C25H19NOS/c1-14-8-10-17(11-9-14)22-24(27)19-13-16(3)15(2)12-18(19)23-25(22)28-21-7-5-4-6-20(21)26-23/h4-13H,1-3H3
InChIKeyBITJBCPJQFTGMS-UHFFFAOYSA-N
XLogP6.51
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-6-(4-methylphenyl)benzo[a]phenothiazin-5-one?
The IUPAC name of 2,3-dimethyl-6-(4-methylphenyl)benzo[a]phenothiazin-5-one (CID 51368466) is 2,3-dimethyl-6-(4-methylphenyl)benzo[a]phenothiazin-5-one.
What is the SMILES notation for 2,3-dimethyl-6-(4-methylphenyl)benzo[a]phenothiazin-5-one?
The canonical SMILES for 2,3-dimethyl-6-(4-methylphenyl)benzo[a]phenothiazin-5-one is Cc1ccc(-c2c3sc4ccccc4nc-3c3cc(C)c(C)cc3c2=O)cc1.
What is the InChIKey of 2,3-dimethyl-6-(4-methylphenyl)benzo[a]phenothiazin-5-one?
The InChIKey is BITJBCPJQFTGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NOS/c1-14-8-10-17(11-9-14)22-24(27)19-13-16(3)15(2)12-18(19)23-25(22)28-21-7-5-4-6-20(21)26-23/h4-13H,1-3H3.
What are the key properties of 2,3-dimethyl-6-(4-methylphenyl)benzo[a]phenothiazin-5-one?
2,3-dimethyl-6-(4-methylphenyl)benzo[a]phenothiazin-5-one has a molecular weight of 381.50 g/mol, XLogP of 6.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-6-(4-methylphenyl)benzo[a]phenothiazin-5-one is sourced from PubChem (CID 51368466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).