[3-(phenothiazine-10-carbonyl)naphthalen-2-yl] acetate

C25H17NO3S — CID 5120095

IUPAC[3-(phenothiazine-10-carbonyl)naphthalen-2-yl] acetate
SMILESCC(=O)Oc1cc2ccccc2cc1C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C25H17NO3S/c1-16(27)29-22-15-18-9-3-2-8-17(18)14-19(22)25(28)26-20-10-4-6-12-23(20)30-24-13-7-5-11-21(24)26/h2-15H,1H3
InChIKeyGRTKNHZNJQSLDP-UHFFFAOYSA-N
MW411.48 g/mol
LogP6.21
Rot. Bonds2

About [3-(phenothiazine-10-carbonyl)naphthalen-2-yl] acetate

[3-(phenothiazine-10-carbonyl)naphthalen-2-yl] acetate (PubChem CID 5120095) has the molecular formula C25H17NO3S and a molecular weight of 411.48 g/mol. Its IUPAC name is [3-(phenothiazine-10-carbonyl)naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[3-(phenothiazine-10-carbonyl)naphthalen-2-yl] acetate
PubChem CID5120095
Molecular FormulaC25H17NO3S
Molecular Weight411.48 g/mol
Exact Mass411.09
IUPAC Name[3-(phenothiazine-10-carbonyl)naphthalen-2-yl] acetate
SMILESCC(=O)Oc1cc2ccccc2cc1C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C25H17NO3S/c1-16(27)29-22-15-18-9-3-2-8-17(18)14-19(22)25(28)26-20-10-4-6-12-23(20)30-24-13-7-5-11-21(24)26/h2-15H,1H3
InChIKeyGRTKNHZNJQSLDP-UHFFFAOYSA-N
XLogP6.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(phenothiazine-10-carbonyl)naphthalen-2-yl] acetate?
The IUPAC name of [3-(phenothiazine-10-carbonyl)naphthalen-2-yl] acetate (CID 5120095) is [3-(phenothiazine-10-carbonyl)naphthalen-2-yl] acetate.
What is the SMILES notation for [3-(phenothiazine-10-carbonyl)naphthalen-2-yl] acetate?
The canonical SMILES for [3-(phenothiazine-10-carbonyl)naphthalen-2-yl] acetate is CC(=O)Oc1cc2ccccc2cc1C(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of [3-(phenothiazine-10-carbonyl)naphthalen-2-yl] acetate?
The InChIKey is GRTKNHZNJQSLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NO3S/c1-16(27)29-22-15-18-9-3-2-8-17(18)14-19(22)25(28)26-20-10-4-6-12-23(20)30-24-13-7-5-11-21(24)26/h2-15H,1H3.
What are the key properties of [3-(phenothiazine-10-carbonyl)naphthalen-2-yl] acetate?
[3-(phenothiazine-10-carbonyl)naphthalen-2-yl] acetate has a molecular weight of 411.48 g/mol, XLogP of 6.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(phenothiazine-10-carbonyl)naphthalen-2-yl] acetate is sourced from PubChem (CID 5120095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).