6-(1,3-benzoxazol-2-ylmethoxy)benzo[a]phenothiazin-5-one

C24H14N2O3S — CID 71652325

IUPAC6-(1,3-benzoxazol-2-ylmethoxy)benzo[a]phenothiazin-5-one
SMILESO=c1c(OCc2nc3ccccc3o2)c2sc3ccccc3nc-2c2ccccc12
InChIInChI=1S/C24H14N2O3S/c27-22-15-8-2-1-7-14(15)21-24(30-19-12-6-4-10-17(19)26-21)23(22)28-13-20-25-16-9-3-5-11-18(16)29-20/h1-12H,13H2
InChIKeyHWEMXTBWLBBVDA-UHFFFAOYSA-N
MW410.45 g/mol
LogP5.63
Rot. Bonds3

About 6-(1,3-benzoxazol-2-ylmethoxy)benzo[a]phenothiazin-5-one

6-(1,3-benzoxazol-2-ylmethoxy)benzo[a]phenothiazin-5-one (PubChem CID 71652325) has the molecular formula C24H14N2O3S and a molecular weight of 410.45 g/mol. Its IUPAC name is 6-(1,3-benzoxazol-2-ylmethoxy)benzo[a]phenothiazin-5-one.

Molecular Properties

Compound Name6-(1,3-benzoxazol-2-ylmethoxy)benzo[a]phenothiazin-5-one
PubChem CID71652325
Molecular FormulaC24H14N2O3S
Molecular Weight410.45 g/mol
Exact Mass410.07
IUPAC Name6-(1,3-benzoxazol-2-ylmethoxy)benzo[a]phenothiazin-5-one
SMILESO=c1c(OCc2nc3ccccc3o2)c2sc3ccccc3nc-2c2ccccc12
InChIInChI=1S/C24H14N2O3S/c27-22-15-8-2-1-7-14(15)21-24(30-19-12-6-4-10-17(19)26-21)23(22)28-13-20-25-16-9-3-5-11-18(16)29-20/h1-12H,13H2
InChIKeyHWEMXTBWLBBVDA-UHFFFAOYSA-N
XLogP5.63
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.45
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

6-thiophen-2-ylbenzo[a]phenothiazin-5-one
CID 139235189
CID 173263701
CID 173263701
7-(1,3-benzoxazol-2-ylmethoxy)-4-ethylchromen-2-one
CID 9354998
6-bromobenzo[a]phenoxazin-5-one
CID 12933237
4-(1,3-benzoxazol-2-ylmethoxy)aniline
CID 54908622
2-[(4-phenylphenoxy)methyl]-1,3-benzoxazole
CID 4963555
2-(1,3-benzoxazol-2-ylmethoxy)benzoic acid
CID 43214774
ethane;2-[(6-methyl-2-pyridinyl)oxymethyl]-1,3-benzoxazole
CID 162737559
5-[[6-(1,3-benzoxazol-2-ylmethoxy)-1-benzothiophen-2-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 139728312
10,13-dithia-3,20-diazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,11,14,16,18,20,24,26,28-tridecaene-23,30-dione
CID 101218542
2-[3-(1,3-benzoxazol-2-ylmethoxy)phenyl]acetic acid
CID 61398083
7-(1,3-benzothiazol-2-ylmethoxy)chromen-2-one
CID 2705029

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzoxazol-2-ylmethoxy)benzo[a]phenothiazin-5-one?
The IUPAC name of 6-(1,3-benzoxazol-2-ylmethoxy)benzo[a]phenothiazin-5-one (CID 71652325) is 6-(1,3-benzoxazol-2-ylmethoxy)benzo[a]phenothiazin-5-one.
What is the SMILES notation for 6-(1,3-benzoxazol-2-ylmethoxy)benzo[a]phenothiazin-5-one?
The canonical SMILES for 6-(1,3-benzoxazol-2-ylmethoxy)benzo[a]phenothiazin-5-one is O=c1c(OCc2nc3ccccc3o2)c2sc3ccccc3nc-2c2ccccc12.
What is the InChIKey of 6-(1,3-benzoxazol-2-ylmethoxy)benzo[a]phenothiazin-5-one?
The InChIKey is HWEMXTBWLBBVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N2O3S/c27-22-15-8-2-1-7-14(15)21-24(30-19-12-6-4-10-17(19)26-21)23(22)28-13-20-25-16-9-3-5-11-18(16)29-20/h1-12H,13H2.
What are the key properties of 6-(1,3-benzoxazol-2-ylmethoxy)benzo[a]phenothiazin-5-one?
6-(1,3-benzoxazol-2-ylmethoxy)benzo[a]phenothiazin-5-one has a molecular weight of 410.45 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzoxazol-2-ylmethoxy)benzo[a]phenothiazin-5-one is sourced from PubChem (CID 71652325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).